The crystal structure of 4-((3,4-dichlorobenzylidene)amino)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one, C18H15Cl2N3O
Atalay, Sehriman; Zeitschrift für Kristallographie - New Crystal Structures 234 (2018) 131–132; doi:10.1515/ncrs-2018-0225

data_8105565
_publ_section_title
;
 The crystal structure of
 4-((3,4-dichlorobenzylidene)amino)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one,
 C18H15Cl2N3O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              131
_journal_page_last               132
_journal_paper_doi               10.1515/ncrs-2018-0225
_journal_volume                  234
_journal_year                    2018
_chemical_formula_moiety         'C18 H15 Cl2 N3 O'
_chemical_formula_sum            'C18 H15 Cl2 N3 O'
_chemical_formula_weight         360.23
_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
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 103.10(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.370(2)
_cell_length_b                   28.367(9)
_cell_length_c                   6.7161(16)
_cell_measurement_reflns_used    13098
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.02
_cell_measurement_theta_min      1.33
_cell_volume                     1738.7(8)
_computing_cell_refinement       'X-AREA [5] '
_computing_data_collection       'X-AREA [5]'
_computing_data_reduction        'X-RED32 [5]'
_computing_molecular_graphics    'ORTEP-3 for Windows [8]'
_computing_publication_material  'WinGX [8]'
_computing_structure_refinement  'SHELXL-2016/6 [7]'
_computing_structure_solution    'SHELXS97 [6]'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0739
_diffrn_reflns_av_unetI/netI     0.0730
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            12303
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.046
_diffrn_reflns_theta_max         25.046
_diffrn_reflns_theta_min         1.436
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    0.383
_exptl_absorpt_correction_T_max  0.9649
_exptl_absorpt_correction_T_min  0.8694
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED [5]'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_description       prism
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.267
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.120
_refine_diff_density_min         -0.119
_refine_diff_density_rms         0.026
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.826
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3062
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.826
_refine_ls_R_factor_all          0.1257
_refine_ls_R_factor_gt           0.0416
_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^)+(0.0283P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0821
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1375
_reflns_number_total             3062
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2018-0225_suppl.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        1738.6(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8105565
_shelx_shelxl_version_number     2016/6