Synthesis and crystal structure of <i>N</i>-(5-acetyl-4-methyl-pyrimidin-2-yl)benzene-sulfonamide.
Mohamed-Ezzat, Reham A; Kariuki, Benson M.; Azzam, Rasha A.; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 331–334; doi:10.1107/S2056989023001871

data_2244245
_publ_section_title
;
 Synthesis and crystal structure of
 <i>N</i>-(5-acetyl-4-methyl-pyrimidin-2-yl)benzene-sulfonamide.
;
_journal_coeditor_code           YZ2029
_journal_issue                   'Pt 4'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              331
_journal_page_last               334
_journal_paper_doi               10.1107/S2056989023001871
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C13 H13 N3 O3 S'
_chemical_formula_moiety         'C13 H13 N3 O3 S'
_chemical_formula_sum            'C13 H13 N3 O3 S'
_chemical_formula_weight         291.32
_chemical_name_systematic
;
<i>N</i>-(5-Acetyl-4-methylpyrimidin-2-yl)benzenesulfonamide
;
_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
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 113.900(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0699(6)
_cell_length_b                   14.7429(6)
_cell_length_c                   10.5212(7)
_cell_measurement_reflns_used    5035
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.6630
_cell_measurement_theta_min      3.8650
_cell_volume                     1428.04(16)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020), ORTEP-3 for Windows (Farrugia,
2012)
;
_computing_publication_material
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_structure_refinement
;
<i>SHELXL2018/1</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_device_type
'Rigaku 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  0.0260
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12642
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.537
_diffrn_reflns_theta_min         3.482
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.237
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.484
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.294
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         3532
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0459
_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^)+(0.0493P)^2^+0.4200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1251
_reflns_number_gt                2548
_reflns_number_total             3532
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yz2029sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2244245.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2244245
_cod_database_fobs_code          2244245
_shelx_estimated_absorpt_t_min   0.903
_shelx_estimated_absorpt_t_max   0.963
_shelx_hkl_checksum              99988
_shelx_res_checksum              10368