1-[(2-Chlorophenyl)diphenylmethyl]-1H-pyrazole
Koch, Pierre; Schollmeyer, Dieter; IUCrData 9 (2024) x241152–; doi:10.1107/S2414314624011520

data_1573387
_publ_section_title
;
 1-[(2-Chlorophenyl)diphenylmethyl]-1H-pyrazole
;
_journal_coeditor_code           HB4496
_journal_issue                   12
_journal_name_full               IUCrData
_journal_page_first              x241152
_journal_paper_doi               10.1107/S2414314624011520
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac          'C22 H17 Cl N2'
_chemical_formula_moiety         'C22 H17 Cl N2'
_chemical_formula_sum            'C22 H17 Cl N2'
_chemical_formula_weight         344.82
_chemical_name_systematic
;
1-[(2-Chlorophenyl)diphenylmethyl]-1<i>H</i>-pyrazole
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 95.942(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8768(3)
_cell_length_b                   18.3002(7)
_cell_length_c                   10.5053(3)
_cell_measurement_reflns_used    21301
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      28.47
_cell_measurement_theta_min      2.23
_cell_volume                     1697.39(10)
_computing_cell_refinement
;
X-Area <i>Recipe</i> 1.36.0.0 (Stoe & Cie, 2019)
;
_computing_data_collection
;
X-Area <i>WinXpose</i> 2.0.22.0 (Stoe & Cie, 2019)
;
_computing_data_reduction
;
X-Area <i>Integrate</i> 1.77.0.0 (Stoe & Cie, 2019)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT2014</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      233(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            22452
_diffrn_reflns_theta_full        27.999
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         2.244
_diffrn_source                   'sealed Tube'
_exptl_absorpt_coefficient_mu    0.231
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_description       plate
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4092
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0431P)^2^+0.0511P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0890
_reflns_number_gt                2854
_reflns_number_total             4092
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4496.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1573387
_shelx_estimated_absorpt_t_min   0.913
_shelx_estimated_absorpt_t_max   0.986
_shelx_hkl_checksum              25828
_shelx_res_checksum              19990