Crystal structure of 3-(thio-phen-2-yl)-5-p-tolyl-4,5-di-hydro-1H-pyrazole-1-carbo-thio-amide.
Naveen, S.; Pavithra, G.; Abdoh, Muneer; Ajay Kumar, K.; Warad, Ismail; Lokanath, N. K.; Acta crystallographica. Section E, Crystallographic communications 71 (2015) 763–765; doi:10.1107/S2056989015010774

data_2311282
_publ_section_title
;
 Crystal structure of
 3-(thio-phen-2-yl)-5-p-tolyl-4,5-di-hydro-1H-pyrazole-1-carbo-thio-amide.
;
_journal_coeditor_code           SU5147
_journal_issue                   'Pt 7'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              763
_journal_page_last               765
_journal_paper_doi               10.1107/S2056989015010774
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C15 H15 N3 S2'
_chemical_formula_moiety         'C15 H15 N3 S2'
_chemical_formula_sum            'C15 H15 N3 S2'
_chemical_formula_weight         301.44
_chemical_name_common
3-(Thiophen-2-yl)-5-<i>p</i>-tolyl-4,5-dihydro-1<i>H</i>-pyrazole-1-carbothioamide
_chemical_name_systematic
5-(4-Methylphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1<i>H</i>-pyrazole-1-carbothioamide
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 94.347(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1035(4)
_cell_length_b                   12.0193(5)
_cell_length_c                   15.1312(7)
_cell_measurement_reflns_used    2262
_cell_measurement_temperature    296
_cell_measurement_theta_max      64.09
_cell_measurement_theta_min      5.47
_cell_volume                     1469.52(12)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
SHELXL-97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL-97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker X8 Proteum'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker MicroStar microfocus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11926
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        64.09
_diffrn_reflns_theta_max         64.09
_diffrn_reflns_theta_min         5.47
_exptl_absorpt_coefficient_mu    3.217
_exptl_absorpt_correction_T_max  0.512
_exptl_absorpt_correction_T_min  0.477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Rectangle
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.240
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.441
_refine_ls_extinction_coef       0.0160(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   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2397
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0740P)^2^+0.6260P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1268
_reflns_number_gt                2262
_reflns_number_total             2397
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su5147sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2311282