Effect of the position of a methoxy substituent on the antimicrobial activity and crystal structures of 4-methyl-1,6-diphenylpyrimidine-2(1<i>H</i>)-selenone derivatives
Żesławska, Ewa; Korona-Głowniak, Izabela; Nitek, Wojciech; Tejchman, Waldemar; Acta Crystallographica Section C 76 (2020) 359–366; doi:10.1107/S2053229620004040

data_2022000
_publ_section_title
;
 Effect of the position of a methoxy substituent on the antimicrobial
 activity and crystal structures of
 4-methyl-1,6-diphenylpyrimidine-2(1<i>H</i>)-selenone derivatives
;
_journal_coeditor_code           QS3091
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              359
_journal_page_last               366
_journal_paper_doi               10.1107/S2053229620004040
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C18 H16 N2 O Se'
_chemical_formula_moiety         'C18 H16 N2 O Se'
_chemical_formula_sum            'C18 H16 N2 O Se'
_chemical_formula_weight         355.29
_chemical_name_systematic
;
4-Methyl-1-(4-methoxyphenyl)-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                 101.862(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7330(3)
_cell_length_b                   8.9500(2)
_cell_length_c                   14.1399(5)
_cell_measurement_reflns_used    18676
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     1576.98(8)
_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
;
ORTEP-3 (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
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;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Bruker 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  0.1041
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.723
_diffrn_reflns_theta_min         3.005
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_exptl_absorpt_process_details
;
(DENZO-SMN; Otwinowski & Minor, 1997)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.99
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.08
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_refine_diff_density_min         -0.818
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_gt    12.971
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_parameters     202
_refine_ls_number_reflns         3626
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0604P)^2^+1.1117P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1065
_reflns_number_gt                3229
_reflns_number_total             3626
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qs3091sup1.cif
_cod_data_source_block           3
_cod_original_cell_volume        1576.98(7)
_cod_original_sg_symbol_Hall     '-P 2yn'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2022000
_shelx_estimated_absorpt_t_min   0.223
_shelx_estimated_absorpt_t_max   0.832
_shelx_hkl_checksum              91835
_shelx_res_checksum              53069