Crystal structure of 5-(5-(4-chlorophenyl)-1-phenyl-1H-pyrazol-3-yl)-N-phenyl-2-amine, C23H16ClN5O
Alotaibi, Mohammad Hayal; Mohamed, Hanan A.; Abdel-Wahab, Bakr F.; Hegazy, Amany S.; Kariuki, Benson M.; El-Hiti, Gamal A.; Zeitschrift für Kristallographie - New Crystal Structures 234 (2019) 543–545; doi:10.1515/ncrs-2018-0546

data_8105774
_publ_section_title
;
 Crystal structure of
 5-(5-(4-chlorophenyl)-1-phenyl-1H-pyrazol-3-yl)-N-phenyl-2-amine,
 C23H16ClN5O
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_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              543
_journal_page_last               545
_journal_paper_doi               10.1515/ncrs-2018-0546
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety         'C23 H16 Cl N5 O'
_chemical_formula_sum            'C23 H16 Cl N5 O'
_chemical_formula_weight         413.86
_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   geom
_cell_angle_alpha                90
_cell_angle_beta                 91.554(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.0503(6)
_cell_length_b                   17.5265(9)
_cell_length_c                   22.8763(16)
_cell_measurement_reflns_used    4808
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.2730
_cell_measurement_theta_min      3.2040
_cell_volume                     4028.1(4)
_computing_cell_refinement       'CrysAlis PRO [8]'
_computing_data_collection       'CrysAlis PRO [8]'
_computing_data_reduction        'CrysAlis PRO [8]'
_computing_molecular_graphics    'ORTEP-3 for Windows [11]'
_computing_publication_material  'ORTEP-3 for Windows [11]'
_computing_structure_refinement  'SHELXL [10]'
_computing_structure_solution    'SHELXS [9]'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_av_unetI/netI     0.0984
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.874
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            41529
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.906
_diffrn_reflns_theta_min         2.324
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.215
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_description       needle
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.578
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.024
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         10169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1880
_refine_ls_R_factor_gt           0.0748
_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^)+(0.0953P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1726
_refine_ls_wR_factor_ref         0.2274
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4311
_reflns_number_total             10169
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2018-0546_suppl.cif
_cod_data_source_block           bmk1747b
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8105774
_shelx_estimated_absorpt_t_min   0.886
_shelx_estimated_absorpt_t_max   0.995
_shelx_res_checksum              53353
_shelx_hkl_checksum              55134
_publcif_funding_html
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