Influence of chlorine and methyl substituents and their position on the antimicrobial activities and crystal structures of 4-methyl-1,6-diphenylpyrimidine-2(1<i>H</i>)-selenone derivatives
Korona-Głowniak, Izabela; Nitek, Wojciech; Tejchman, Waldemar; Żesławska, Ewa; Acta Crystallographica Section C 77 (2021) 649–658; doi:10.1107/S205322962100975X

data_2022466
_publ_section_title
;
 Influence of chlorine and methyl substituents and their position on the
 antimicrobial activities and crystal structures of
 4-methyl-1,6-diphenylpyrimidine-2(1<i>H</i>)-selenone derivatives
;
_journal_coeditor_code           KY3209
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              649
_journal_page_last               658
_journal_paper_doi               10.1107/S205322962100975X
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C17 H13 Cl N2 Se'
_chemical_formula_moiety         'C17 H13 Cl N2 Se'
_chemical_formula_sum            'C17 H13 Cl N2 Se'
_chemical_formula_weight         359.7
_chemical_name_common            'Compound X'
_chemical_name_systematic
;
1-(4-Chlorophenyl)-4-methyl-6-phenylpyrimidine-2(1<i>H</i>)-selenone
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 105.8280(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7780(2)
_cell_length_b                   11.4050(2)
_cell_length_c                   10.4020(3)
_cell_measurement_reflns_used    6956
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     1572.58(6)
_computing_cell_refinement
;
SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
COLLECT (Bruker, 2004)
;
_computing_data_reduction
;
DENZO and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12403
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.377
_exptl_absorpt_coefficient_mu    2.551
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.8755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(DENZO-SMN; Otwinowski & Minor, 1997)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_description       prism
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.355
_refine_ls_extinction_coef       0.0059(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3593
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0222
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0224P)^2^+1.1006P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0534
_refine_ls_wR_factor_ref         0.0557
_reflns_number_gt                3227
_reflns_number_total             3593
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ky3209sup1.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 2022463--2022466.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2022466
_cod_database_fobs_code          2022466
_shelx_estimated_absorpt_t_min   0.436
_shelx_estimated_absorpt_t_max   0.604
_shelx_hkl_checksum              55027
_shelx_res_checksum              71543