Crystal structure of 3-(thiophen-2-yl)-5-(p-tolyl)-4,5-dihydro-1H-pyrazole-1-carboxamide
Barakat, Assem; Shivalingegowda, Naveen; Renuka, Nagamallu; Kariyappa, Ajay Kumar; Abdoh, Muneer; Warad, Ismail; Lokanath, Neratur Krishnappagowda; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 267–269; doi:10.1515/ncrs-2015-0116

data_8106846
_publ_section_title
;
 Crystal structure of
 3-(thiophen-2-yl)-5-(p-tolyl)-4,5-dihydro-1H-pyrazole-1-carboxamide
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              267
_journal_page_last               269
_journal_paper_doi               10.1515/ncrs-2015-0116
_journal_volume                  231
_journal_year                    2016
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C15 H15 N3 O S'
_chemical_formula_sum            'C15 H15 N3 O S'
_chemical_formula_weight         285.37
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 107.442(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2852(5)
_cell_length_b                   10.1649(5)
_cell_length_c                   14.7694(8)
_cell_measurement_reflns_used    2414
_cell_measurement_temperature    296
_cell_measurement_theta_max      64.49
_cell_measurement_theta_min      4.66
_cell_volume                     1473.11(13)
_computing_cell_refinement       'SAINT [11]'
_computing_data_collection       'Apex2 [11]'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury [13]'
_computing_publication_material  'Mercury [13]'
_computing_structure_refinement  'SHELXL-2008 [12]'
_computing_structure_solution    'SHELXS-2008 [12]'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker X8 Proteum'
_diffrn_measurement_method       '\\\f and \\\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Bruker MicroStar microfocus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10384
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        64.49
_diffrn_reflns_theta_max         64.49
_diffrn_reflns_theta_min         4.66
_exptl_absorpt_coefficient_mu    1.942
_exptl_absorpt_correction_T_max  0.664
_exptl_absorpt_correction_T_min  0.622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS [11]'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Rectangle
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.230
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.0092(12)
_refine_ls_extinction_expression FC^*^=KFC[1+0.001XFC^2^\L^3^/SIN(2\Q)]^-1/4^
_refine_ls_extinction_method     shelxl
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2414
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0749P)^2^+0.2683P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1275
_reflns_number_gt                2181
_reflns_number_total             2414
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            suppl_ncrs-2015-0116_suppl.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_cell_volume        1473.12(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8106846