Crystal structure of (E)-5-((4-chlorophenyl)diazenyl)-2-(5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl)-4-methylthiazole, C23H17ClFN5S2
El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Baashen, Mohammed; Hegazy, Amany S.; Kariuki, Benson M.; Zeitschrift für Kristallographie - New Crystal Structures 232 (2017) 157–158; doi:10.1515/ncrs-2016-0208

data_8106467
_publ_section_title
;
 Crystal structure of
 (E)-5-((4-chlorophenyl)diazenyl)-2-(5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl)-4-methylthiazole,
 C23H17ClFN5S2
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              157
_journal_page_last               158
_journal_paper_doi               10.1515/ncrs-2016-0208
_journal_volume                  232
_journal_year                    2017
_chemical_formula_moiety         'C23 H17 Cl F N5 S2'
_chemical_formula_sum            'C23 H17 Cl F N5 S2'
_chemical_formula_weight         481.98
_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                 95.484(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.9691(12)
_cell_length_b                   11.5316(6)
_cell_length_c                   9.2546(4)
_cell_measurement_reflns_used    3093
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.7750
_cell_measurement_theta_min      3.8750
_cell_volume                     2227.6(2)
_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 [10]'
_computing_publication_material  'WinGX [10] and CHEMDRAW Ultra [11]'
_computing_structure_refinement  'SHELXS2013 [9]'
_computing_structure_solution    'SHELXS2013 [9]'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.836
_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  0.0215
_diffrn_reflns_av_unetI/netI     0.0838
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11261
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.790
_diffrn_reflns_theta_min         3.420
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.389
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.994
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
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            orange
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_description       needle
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.306
_exptl_crystal_size_mid          0.217
_exptl_crystal_size_min          0.094
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5322
_refine_ls_number_restraints     166
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0468
_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^)+(0.0349P)^2^+0.9377P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1126
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3684
_reflns_number_total             5322
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2016-0208_suppl.cif
_cod_data_source_block           bmk1571
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8106467
_shelx_estimated_absorpt_t_min   0.890
_shelx_estimated_absorpt_t_max   0.964
_shelxl_version_number           2013-4
_shelx_res_checksum              31507
_shelx_hkl_checksum              55999