El Moutaouakil Ala Allah, Abderrazzak; Kariuki, Benson M.; Ameziane El Hassani, Issam; Alsubari, Abdulsalam; Guerrab, Walid; A. Said, Musa; Ramli, Youssef; IUCrData 9 (2024) x241015–; doi:10.1107/S2414314624010150

data_1572954
_journal_coeditor_code           TK4111
_journal_issue                   10
_journal_name_full               IUCrData
_journal_page_first              x241015
_journal_paper_doi               10.1107/S2414314624010150
_journal_volume                  9
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_iupac          'C8 H8 Cl N O2'
_chemical_formula_moiety         'C8 H8 Cl N O2'
_chemical_formula_sum            'C8 H8 Cl N O2'
_chemical_formula_weight         185.60
_chemical_name_systematic
;
2-Chloro-<i>N</i>-(4-hydroxyphenyl)acetamide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 101.649(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.5088(6)
_cell_length_b                   5.1758(5)
_cell_length_c                   12.2175(14)
_cell_measurement_reflns_used    1576
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.2060
_cell_measurement_theta_min      3.8830
_cell_volume                     403.11(7)
_computing_cell_refinement
;
CrysAlis Pro (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlis Pro (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlis Pro (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
<i>SHELXL2019/2</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3642
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.682
_diffrn_reflns_theta_min         3.304
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.426
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.642
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis Pro; Rigaku OD, 2023)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_description       plate
_exptl_crystal_F_000             192
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.163
_refine_diff_density_min         -0.185
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 510 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.11(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1902
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0294P)^2^+0.0021P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0809
_reflns_number_gt                1487
_reflns_number_total             1902
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tk4111.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1572954
_shelx_estimated_absorpt_t_min   0.831
_shelx_estimated_absorpt_t_max   0.971
_shelx_hkl_checksum              53662
_shelx_res_checksum              50952