##############################################################################
# #
# This CIF contains the data in a paper accepted for publication in #
# Acta Crystallographica Section E. It conforms to the requirements of #
# Notes for Authors for Acta Crystallographica Section E, and has been #
# peer reviewed under the auspices of the IUCr Commission on Journals. #
# #
# Full details of the Crystallographic Information File format #
# are given in the paper "The Crystallographic Information File (CIF): #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H. #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685]. #
# #
# The current version of the core CIF dictionary is obtainable from #
# ftp://ftp.iucr.org/pub/cif_core.dic. #
# #
# Software is freely available for graphical display of the structure(s) #
# in this CIF. For information consult the CIF software page #
# http://www.iucr.org/resources/cif/software. #
# #
# This file may be used for bona fide research purposes within the #
# scientific community so long as proper attribution is given to the journal #
# article from which it was obtained. #
# #
##############################################################################
data_I
_audit_creation_method SHELXL-97
_chemical_name_systematic
;
2-(4-Acetamidophenoxy)-2-methylpropanoic acid
;
_chemical_name_common ?
_chemical_formula_moiety 'C12 H15 N O4'
_chemical_formula_sum 'C12 H15 N O4'
_chemical_formula_iupac 'C12 H15 N O4'
_chemical_formula_weight 237.25
_chemical_melting_point 438
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_space_group_name_Hall '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y+1/2, z+1/2'
_cell_length_a 8.3184(4)
_cell_length_b 13.1554(6)
_cell_length_c 12.0452(5)
_cell_angle_alpha 90.00
_cell_angle_beta 109.959(5)
_cell_angle_gamma 90.00
_cell_volume 1238.96(10)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 9500
_cell_measurement_theta_min 3.02
_cell_measurement_theta_max 29.33
_cell_measurement_temperature 293(2)
_exptl_crystal_description prism
_exptl_crystal_colour colourless
_exptl_crystal_size_max 0.19
_exptl_crystal_size_mid 0.14
_exptl_crystal_size_min 0.13
_exptl_crystal_density_diffrn 1.272
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 504
_exptl_absorpt_coefficient_mu 0.096
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details '(CrysAlis PRO; Agilent, 2011)'
_exptl_absorpt_correction_T_min 0.9820
_exptl_absorpt_correction_T_max 0.9876
_exptl_special_details
;
;
_diffrn_ambient_temperature 293(2)
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_source '(Mo) X-ray Source'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type 'Agilent Xcalibur Atlas Gemini'
_diffrn_measurement_method '\w scans'
_diffrn_detector_area_resol_mean 10.3659
_diffrn_reflns_number 34747
_diffrn_reflns_av_R_equivalents 0.0450
_diffrn_reflns_av_sigmaI/netI 0.0172
_diffrn_reflns_theta_min 3.03
_diffrn_reflns_theta_max 25.00
_diffrn_reflns_theta_full 25.00
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min -9
_diffrn_reflns_limit_h_max 9
_diffrn_reflns_limit_k_min -15
_diffrn_reflns_limit_k_max 15
_diffrn_reflns_limit_l_min -14
_diffrn_reflns_limit_l_max 14
_diffrn_standards_number 0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time .
_diffrn_standards_decay_% ?
_refine_special_details
;
Refinement of F^2^ against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F^2^, conventional
R-factors R are based on F, with F set to zero for
negative F^2^. The threshold expression of F^2^ >
\s(F^2^) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F^2^ are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total 2179
_reflns_number_gt 1738
_reflns_threshold_expression I>2sigma(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_R_factor_all 0.0497
_refine_ls_R_factor_gt 0.0365
_refine_ls_wR_factor_gt 0.0897
_refine_ls_wR_factor_ref 0.0980
_refine_ls_goodness_of_fit_ref 1.037
_refine_ls_restrained_S_all 1.037
_refine_ls_number_reflns 2179
_refine_ls_number_parameters 161
_refine_ls_number_restraints 1
_refine_ls_hydrogen_treatment mixed
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0477P)^2^+0.3201P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_diff_density_max 0.204
_refine_diff_density_min -0.177
_refine_ls_extinction_method none
_refine_ls_extinction_coef ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
'C' 'C' 0.0033 0.0016
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'H' 'H' 0.0000 0.0000
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'N' 'N' 0.0061 0.0033
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'O' 'O' 0.0106 0.0060
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection 'CrysAlis PRO (Agilent, 2011)'
_computing_cell_refinement 'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction 'CrysAlis PRO (Agilent, 2011)'
_computing_structure_solution 'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics 'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
PLATON (Spek, 2009) and DIAMOND (Crystal Impact, 2006)
;
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.57142(18) 0.98467(12) 0.81385(13) 0.0332(3) Uani d . 1 1 . .
C C2 0.67842(19) 0.96019(12) 0.92728(13) 0.0350(4) Uani d . 1 1 . .
H H2A 0.6433 0.9739 0.9912 0.042 Uiso calc R 1 1 . .
C C3 0.83553(19) 0.91600(12) 0.94636(13) 0.0355(4) Uani d . 1 1 . .
H H3 0.9059 0.9006 1.0229 0.043 Uiso calc R 1 1 . .
C C4 0.88934(18) 0.89431(11) 0.85144(13) 0.0320(3) Uani d . 1 1 . .
C C5 0.7820(2) 0.91711(13) 0.73829(13) 0.0397(4) Uani d . 1 1 . .
H H5 0.8165 0.9023 0.6744 0.048 Uiso calc R 1 1 . .
C C6 0.6234(2) 0.96183(13) 0.71873(13) 0.0419(4) Uani d . 1 1 . .
H H6 0.5523 0.9764 0.6422 0.050 Uiso calc R 1 1 . .
C C7 0.29399(19) 1.06405(12) 0.69952(13) 0.0347(4) Uani d . 1 1 . .
C C8 0.3597(3) 1.15075(14) 0.64257(18) 0.0578(5) Uani d . 1 1 . .
H H8A 0.4046 1.2038 0.6995 0.087 Uiso calc R 1 1 . .
H H8B 0.2675 1.1771 0.5768 0.087 Uiso calc R 1 1 . .
H H8C 0.4484 1.1259 0.6155 0.087 Uiso calc R 1 1 . .
C C9 0.1450(2) 1.10112(13) 0.73554(14) 0.0421(4) Uani d . 1 1 . .
H H9A 0.1112 1.0482 0.7779 0.063 Uiso calc R 1 1 . .
H H9B 0.0504 1.1185 0.6662 0.063 Uiso calc R 1 1 . .
H H9C 0.1798 1.1599 0.7852 0.063 Uiso calc R 1 1 . .
C C10 0.23247(19) 0.97382(12) 0.61524(12) 0.0349(4) Uani d . 1 1 . .
C C11 1.1489(2) 0.79383(12) 0.95558(14) 0.0400(4) Uani d . 1 1 . .
C C12 1.3223(2) 0.76481(17) 0.95380(19) 0.0633(6) Uani d . 1 1 . .
H H12A 1.4078 0.7842 1.0271 0.095 Uiso calc R 1 1 . .
H H12B 1.3434 0.7990 0.8897 0.095 Uiso calc R 1 1 . .
H H12C 1.3267 0.6926 0.9434 0.095 Uiso calc R 1 1 . .
H H1 1.099(3) 0.8691(17) 0.8137(17) 0.076 Uiso d D 1 1 . .
N N1 1.05465(16) 0.85358(10) 0.86741(11) 0.0362(3) Uani d D 1 1 . .
O O1 0.41935(13) 1.03044(9) 0.80935(8) 0.0390(3) Uani d . 1 1 . .
O O2 0.20332(16) 0.89154(9) 0.66919(9) 0.0454(3) Uani d . 1 1 . .
H H2 0.1674 0.8458 0.6208 0.068 Uiso calc R 1 1 . .
O O3 0.20982(17) 0.97740(11) 0.51131(9) 0.0566(4) Uani d . 1 1 . .
O O4 1.09585(17) 0.76373(10) 1.03443(11) 0.0555(4) Uani d . 1 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
C1 0.0302(8) 0.0358(8) 0.0335(8) -0.0015(6) 0.0109(6) -0.0033(6)
C2 0.0367(8) 0.0422(9) 0.0286(7) 0.0008(7) 0.0145(6) -0.0035(7)
C3 0.0374(8) 0.0405(9) 0.0279(7) 0.0021(7) 0.0101(6) -0.0001(7)
C4 0.0341(8) 0.0301(8) 0.0351(8) -0.0017(6) 0.0161(6) 0.0002(6)
C5 0.0417(9) 0.0518(10) 0.0307(8) 0.0021(8) 0.0190(7) 0.0000(7)
C6 0.0401(9) 0.0567(11) 0.0282(8) 0.0039(8) 0.0106(7) 0.0009(7)
C7 0.0328(8) 0.0373(9) 0.0325(8) 0.0009(7) 0.0092(6) 0.0047(7)
C8 0.0660(13) 0.0443(11) 0.0709(13) -0.0051(9) 0.0333(10) 0.0093(9)
C9 0.0390(9) 0.0435(9) 0.0423(9) 0.0073(7) 0.0121(7) 0.0020(7)
C10 0.0314(8) 0.0453(9) 0.0281(8) 0.0011(7) 0.0105(6) 0.0036(7)
C11 0.0423(9) 0.0361(9) 0.0462(9) 0.0052(7) 0.0210(8) 0.0040(7)
C12 0.0519(11) 0.0667(13) 0.0807(14) 0.0208(10) 0.0346(11) 0.0217(11)
N1 0.0377(7) 0.0386(7) 0.0385(7) 0.0047(6) 0.0211(6) 0.0056(6)
O1 0.0312(6) 0.0541(7) 0.0295(5) 0.0068(5) 0.0073(4) -0.0041(5)
O2 0.0633(8) 0.0415(7) 0.0362(6) -0.0136(6) 0.0231(6) -0.0078(5)
O3 0.0713(9) 0.0697(9) 0.0273(6) -0.0061(7) 0.0149(6) 0.0010(6)
O4 0.0630(8) 0.0584(8) 0.0571(7) 0.0249(6) 0.0362(7) 0.0247(6)
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 O1 . 1.3852(18) ?
C1 C6 . 1.389(2) ?
C1 C2 . 1.390(2) ?
C2 C3 . 1.376(2) ?
C2 H2A . 0.9300 ?
C3 C4 . 1.392(2) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.383(2) ?
C4 N1 . 1.4264(19) ?
C5 C6 . 1.389(2) ?
C5 H5 . 0.9300 ?
C6 H6 . 0.9300 ?
C7 O1 . 1.4461(18) ?
C7 C8 . 1.525(2) ?
C7 C9 . 1.526(2) ?
C7 C10 . 1.532(2) ?
C8 H8A . 0.9600 ?
C8 H8B . 0.9600 ?
C8 H8C . 0.9600 ?
C9 H9A . 0.9600 ?
C9 H9B . 0.9600 ?
C9 H9C . 0.9600 ?
C10 O3 . 1.2015(17) ?
C10 O2 . 1.3268(19) ?
C11 O4 . 1.2410(18) ?
C11 N1 . 1.339(2) ?
C11 C12 . 1.499(2) ?
C12 H12A . 0.9600 ?
C12 H12B . 0.9600 ?
C12 H12C . 0.9600 ?
N1 H1 . 0.86(2) ?
O2 H2 . 0.8200 ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 C1 C6 . . 126.82(13) ?
O1 C1 C2 . . 114.14(12) ?
C6 C1 C2 . . 119.04(14) ?
C3 C2 C1 . . 120.99(13) ?
C3 C2 H2A . . 119.5 ?
C1 C2 H2A . . 119.5 ?
C2 C3 C4 . . 120.18(14) ?
C2 C3 H3 . . 119.9 ?
C4 C3 H3 . . 119.9 ?
C5 C4 C3 . . 118.96(14) ?
C5 C4 N1 . . 118.86(13) ?
C3 C4 N1 . . 122.12(13) ?
C4 C5 C6 . . 121.01(14) ?
C4 C5 H5 . . 119.5 ?
C6 C5 H5 . . 119.5 ?
C1 C6 C5 . . 119.80(14) ?
C1 C6 H6 . . 120.1 ?
C5 C6 H6 . . 120.1 ?
O1 C7 C8 . . 112.51(14) ?
O1 C7 C9 . . 103.87(11) ?
C8 C7 C9 . . 109.84(14) ?
O1 C7 C10 . . 110.04(12) ?
C8 C7 C10 . . 111.79(13) ?
C9 C7 C10 . . 108.42(12) ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C7 C9 H9A . . 109.5 ?
C7 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C7 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
O3 C10 O2 . . 123.53(15) ?
O3 C10 C7 . . 123.93(14) ?
O2 C10 C7 . . 112.52(12) ?
O4 C11 N1 . . 121.96(14) ?
O4 C11 C12 . . 121.67(15) ?
N1 C11 C12 . . 116.36(14) ?
C11 C12 H12A . . 109.5 ?
C11 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C11 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C11 N1 C4 . . 127.18(12) ?
C11 N1 H1 . . 116.3(15) ?
C4 N1 H1 . . 116.5(15) ?
C1 O1 C7 . . 122.17(11) ?
C10 O2 H2 . . 109.5 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 C1 C2 C3 . . . . -178.80(14) ?
C6 C1 C2 C3 . . . . 1.4(2) ?
C1 C2 C3 C4 . . . . -0.5(2) ?
C2 C3 C4 C5 . . . . -0.5(2) ?
C2 C3 C4 N1 . . . . 176.59(14) ?
C3 C4 C5 C6 . . . . 0.6(2) ?
N1 C4 C5 C6 . . . . -176.60(15) ?
O1 C1 C6 C5 . . . . 178.93(15) ?
C2 C1 C6 C5 . . . . -1.3(2) ?
C4 C5 C6 C1 . . . . 0.3(3) ?
O1 C7 C10 O3 . . . . -138.24(15) ?
C8 C7 C10 O3 . . . . -12.4(2) ?
C9 C7 C10 O3 . . . . 108.79(17) ?
O1 C7 C10 O2 . . . . 43.10(16) ?
C8 C7 C10 O2 . . . . 168.89(14) ?
C9 C7 C10 O2 . . . . -69.88(16) ?
O4 C11 N1 C4 . . . . 2.6(3) ?
C12 C11 N1 C4 . . . . -177.66(16) ?
C5 C4 N1 C11 . . . . -153.32(16) ?
C3 C4 N1 C11 . . . . 29.6(2) ?
C6 C1 O1 C7 . . . . -2.1(2) ?
C2 C1 O1 C7 . . . . 178.16(13) ?
C8 C7 O1 C1 . . . . -65.53(19) ?
C9 C7 O1 C1 . . . . 175.74(13) ?
C10 C7 O1 C1 . . . . 59.85(17) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H1 O2 1_655 0.87(2) 2.21(2) 3.081(2) 174(2)
O2 H2 O4 4_464 0.82 1.76 2.572(2) 172
C3 H3 O4 . 0.93 2.37 2.874(2) 114
C2 H2A O1 3_677 0.93 2.627 3.536 166
C5 H5 O3 3_676 0.93 2.687 3.333 127
_iucr_refine_instructions_details
;
TITL Hugo in P2(1)/c
CELL 0.71073 8.3184 13.1554 12.0452 90.000 109.959 90.000
ZERR 4.00 0.0004 0.0006 0.0005 0.000 0.005 0.000
LATT 1
SYMM -X, 0.5+Y, 0.5-Z
SFAC C H N O
UNIT 48 60 4 16
OMIT -3 50
L.S. 20
ACTA
BOND $H
FMAP 2
PLAN 5
SIZE 0.13 0.14 0.19
CONF
DFIX 0.86 0.02 N1 H1
WGHT 0.047700 0.320100
FVAR 0.574820
TEMP 20
MOLE 1
C1 1 0.571416 0.984665 0.813847 11.000000 0.030250 =
0.035780 0.033550 -0.003290 0.010880 -0.001510
C2 1 0.678421 0.960192 0.927277 11.000000 0.036740 =
0.042240 0.028570 -0.003530 0.014480 0.000800
AFIX 43
H2A 2 0.643304 0.973891 0.991233 11.000000 -1.200000
AFIX 0
C3 1 0.835528 0.916001 0.946355 11.000000 0.037370 =
0.040460 0.027870 -0.000090 0.010140 0.002130
AFIX 43
H3 2 0.905946 0.900584 1.022858 11.000000 -1.200000
AFIX 0
C4 1 0.889342 0.894310 0.851442 11.000000 0.034130 =
0.030110 0.035090 0.000220 0.016110 -0.001690
C5 1 0.781999 0.917112 0.738293 11.000000 0.041660 =
0.051780 0.030670 -0.000030 0.019010 0.002140
AFIX 43
H5 2 0.816536 0.902269 0.674352 11.000000 -1.200000
AFIX 0
C6 1 0.623443 0.961833 0.718732 11.000000 0.040070 =
0.056700 0.028170 0.000910 0.010560 0.003910
AFIX 43
H6 2 0.552332 0.976444 0.642169 11.000000 -1.200000
AFIX 0
C7 1 0.293985 1.064051 0.699522 11.000000 0.032760 =
0.037290 0.032480 0.004680 0.009190 0.000910
C8 1 0.359701 1.150752 0.642565 11.000000 0.065980 =
0.044340 0.070910 0.009300 0.033340 -0.005050
AFIX 137
H8A 2 0.404553 1.203768 0.699526 11.000000 -1.500000
H8B 2 0.267479 1.177128 0.576796 11.000000 -1.500000
H8C 2 0.448431 1.125931 0.615526 11.000000 -1.500000
AFIX 0
C9 1 0.145019 1.101120 0.735539 11.000000 0.039030 =
0.043550 0.042260 0.001960 0.012080 0.007270
AFIX 137
H9A 2 0.111177 1.048231 0.777890 11.000000 -1.500000
H9B 2 0.050352 1.118545 0.666172 11.000000 -1.500000
H9C 2 0.179812 1.159904 0.785215 11.000000 -1.500000
AFIX 0
C10 1 0.232468 0.973820 0.615236 11.000000 0.031450 =
0.045330 0.028070 0.003570 0.010480 0.001090
C11 1 1.148934 0.793833 0.955583 11.000000 0.042260 =
0.036100 0.046170 0.004000 0.021000 0.005250
C12 1 1.322273 0.764814 0.953800 11.000000 0.051940 =
0.066690 0.080680 0.021670 0.034630 0.020780
AFIX 137
H12A 2 1.407756 0.784211 1.027095 11.000000 -1.500000
H12B 2 1.343416 0.799006 0.889725 11.000000 -1.500000
H12C 2 1.326671 0.692638 0.943438 11.000000 -1.500000
AFIX 0
H1 2 1.099312 0.869135 0.813683 11.000000 -1.200000
N1 3 1.054654 0.853576 0.867407 11.000000 0.037680 =
0.038620 0.038450 0.005610 0.021110 0.004730
O1 4 0.419350 1.030435 0.809351 11.000000 0.031190 =
0.054080 0.029470 -0.004130 0.007350 0.006820
O2 4 0.203321 0.891538 0.669195 11.000000 0.063280 =
0.041540 0.036160 -0.007790 0.023150 -0.013610
AFIX 147
H2 2 0.167407 0.845803 0.620778 11.000000 -1.500000
AFIX 0
O3 4 0.209817 0.977396 0.511313 11.000000 0.071310 =
0.069710 0.027260 0.001030 0.014860 -0.006130
O4 4 1.095850 0.763727 1.034432 11.000000 0.062970 =
0.058410 0.057140 0.024700 0.036210 0.024920
HKLF 4
END
Q1 1 1.379900 0.709800 1.012600 11.000000 0.050000 0.200000
Q2 1 1.279500 0.727900 0.871400 11.000000 0.050000 0.140000
Q3 1 0.881300 0.930800 0.896000 11.000000 0.050000 0.120000
Q4 1 1.385700 0.816900 0.943800 11.000000 0.050000 0.120000
Q5 1 0.824000 0.863900 0.883300 11.000000 0.050000 0.110000
HKLF 4
REM Hugo in P2(1)/c
REM R1= 0.0365 for 1738 Fo > 4sig(Fo) and 0.0497 for all 2179 data
REM 161 parameters refined using 1 restraints
;
data_global
_journal_date_recd_electronic 2013-01-15
_journal_date_accepted 2013-02-19
_journal_name_full 'Acta Crystallographica, Section E'
_journal_year 2013
_journal_volume 69
_journal_issue 3
_journal_page_first o443
_journal_page_last o443
_journal_paper_category QO
_journal_paper_doi 10.1107/S1600536813004856
_journal_coeditor_code GW2131
_publ_contact_author_name 'Hugo Tlahuext'
_publ_contact_author_address
;
Centro de Investigaciones Qu\'imicas
Universidad Aut\'onoma del Estado de Morelos. Av. Universidad 1001 Col.
Chamilpa
CP 62100
Cuernavaca Mor.
Mexico
;
_publ_contact_author_email tlahuext@ciq.uaem.mx
_publ_contact_author_fax '52 777 329 79 97'
_publ_contact_author_phone '52 777 329 79 97'
_publ_section_title
;
2-(4-Acetamidophenoxy)-2-methylpropanoic acid
;
loop_
_publ_author_name
_publ_author_footnote
_publ_author_address
'Navarrete-V\'azquez, Gabriel' .
;
Facultad de Farmacia
Universidad Aut\'onoma del Estado de Morelos,
Av. Universidad 1001 Col.,
Chamilapa, CP 62100, Cuernavaca Mor.,
Mexico
;
'Col\'in-Lozano, Blanca' .
;
Facultad de Farmacia
Universidad Aut\'onoma del Estado de Morelos,
Av. Universidad 1001 Col.,
Chamilapa, CP 62100, Cuernavaca Mor.,
Mexico
;
'Tlahuext, Hugo' .
;
Centro de Investigaciones Qu\'imicas
Universidad Aut\'onoma del Estado de Morelos,
Av. Universidad 1001 Col.,
Chamilpa
CP 62100
Cuernavaca Mor.
Mexico
;
'Tapia-Benavides, Antonio R.' .
;
Centro de Investigaciones Qu\'imicas
Universidad A. del Estado de Hidalgo,
Carr. Pachuca-Tulancingo Km. 4.5, Mineral de la reforma, CP 42184
Hidalgo,
Mexico
;