The crystal structure of 5-benzoyl-1-[(E)-(4-fluorobenzylidene)amino]-4-phenylpyrimidin-2(1H)-one, C24H16FN3O2
Atioğlu, Zeliha; Karataş, Halis; Kökbudak, Zülbiye; Zeitschrift für Kristallographie - New Crystal Structures 236 (2021) 1035–1037; doi:10.1515/ncrs-2021-0216

data_8104659
_publ_section_title
;
 The crystal structure of
 5-benzoyl-1-[(E)-(4-fluorobenzylidene)amino]-4-phenylpyrimidin-2(1H)-one,
 C24H16FN3O2
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1035
_journal_page_last               1037
_journal_paper_doi               10.1515/ncrs-2021-0216
_journal_volume                  236
_journal_year                    2021
_chemical_formula_moiety         'C24 H16 F N3 O2'
_chemical_formula_sum            'C24 H16 F N3 O2'
_chemical_formula_weight         397.40
_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
_cell_angle_alpha                90
_cell_angle_beta                 91.750(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.0024(5)
_cell_length_b                   19.474(2)
_cell_length_c                   8.3531(8)
_cell_measurement_reflns_used    1069
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      22.4200
_cell_measurement_theta_min      4.0060
_cell_volume                     975.94(16)
_computing_cell_refinement
'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019) [1]'
_computing_data_collection
'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019) [1]'
_computing_data_reduction
'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019) [1]'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012) [4]'
_computing_publication_material  'PLATON (Spek, 2009) [5]'
_computing_structure_refinement  '<i>SHELXL2018/3</i> (Sheldrick, 2015b) [3]'
_computing_structure_solution    '<i>SHELXT2014/5</i> (Sheldrick, 2015a) [2]'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0943408000
_diffrn_orient_matrix_UB_12      -0.0211627000
_diffrn_orient_matrix_UB_13      0.0156322000
_diffrn_orient_matrix_UB_21      0.0698213000
_diffrn_orient_matrix_UB_22      0.0255793000
_diffrn_orient_matrix_UB_23      -0.0321847000
_diffrn_orient_matrix_UB_31      0.0140158000
_diffrn_orient_matrix_UB_32      0.0149849000
_diffrn_orient_matrix_UB_33      0.0770707000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3430
_diffrn_reflns_point_group_measured_fraction_full 0.638
_diffrn_reflns_point_group_measured_fraction_max 0.638
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         3.214
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       prism
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.303
_exptl_crystal_size_mid          0.278
_exptl_crystal_size_min          0.215
_refine_diff_density_max         0.131
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details
;
 Flack x determined using 328 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         2195
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0409
_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^)+(0.0302P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0832
_reflns_Friedel_coverage         0.246
_reflns_Friedel_fraction_full    0.260
_reflns_Friedel_fraction_max     0.260
_reflns_number_gt                1680
_reflns_number_total             2195
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2021-0216_suppl.cif
_cod_data_source_block           ZKK-12
_cod_original_cell_volume        975.92(17)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               8104659
_shelx_res_checksum              32040
_shelx_hkl_checksum              27227