Crystal structure and Hirshfeld surface analysis of 2-chloro-<i>N</i>-(4-methoxyphenyl)acetamide
Missioui, Mohcine; Guerrab, Walid; Nchioua, Intissar; El Moutaouakil Ala Allah, Abderrazzak; Kalonji Mubengayi, Camille; Alsubari, Abdulsalam; Mague, Joel T.; Ramli, Youssef; Acta Crystallographica Section E 78 (2022) –; doi:10.1107/S205698902200576X

data_2244108
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 2-chloro-<i>N</i>-(4-methoxyphenyl)acetamide
;
_journal_coeditor_code           VM2264
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205698902200576X
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C9 H10 Cl N O2'
_chemical_formula_moiety         'C9 H10 Cl N O2'
_chemical_formula_sum            'C9 H10 Cl N O2'
_chemical_formula_weight         199.63
_chemical_name_systematic
;
2-Chloro-<i>N</i>-(4-methoxyphenyl)acetamide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 115.531(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0939(5)
_cell_length_b                   9.6423(5)
_cell_length_c                   10.2799(5)
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    172(2)
_cell_measurement_theta_max      31.0556
_cell_measurement_theta_min      2.2361
_cell_volume                     902.83(8)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2020)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2020)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2020)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2018/1</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      172(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'Bruker D8 QUEST PHOTON 3 diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 3 diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            43210
_diffrn_reflns_theta_full        31.050
_diffrn_reflns_theta_max         31.073
_diffrn_reflns_theta_min         3.047
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.50
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.386
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.291
_exptl_crystal_size_mid          0.248
_exptl_crystal_size_min          0.086
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         2871
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0462P)^2^+0.2203P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0913
_reflns_number_gt                2508
_reflns_number_total             2871
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vm2264sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2244108
_shelx_estimated_absorpt_t_min   0.896
_shelx_estimated_absorpt_t_max   0.968
_shelx_hkl_checksum              37902
_shelx_res_checksum              71049
_cod_database_fobs_code 2244108