3-(4-Bromophenyl)-5-[4-(dimethylamino)phenyl]-4,5-dihydro-1<i>H</i>-pyrazole-1-carbothioamide
Fun, Hoong-Kun; Suwunwong, Thitipone; Chantrapromma, Suchada; Acta Crystallographica Section E 67 (2011) o701–o702; doi:10.1107/S1600536811006106

data_2229503
_publ_section_title
;
 3-(4-Bromophenyl)-5-[4-(dimethylamino)phenyl]-4,5-dihydro-1<i>H</i>-pyrazole-1-carbothioamide
;
_journal_coeditor_code           RZ2558
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o701
_journal_page_last               o702
_journal_paper_doi               10.1107/S1600536811006106
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C18 H19 Br N4 S'
_chemical_formula_moiety         'C18 H19 Br N4 S'
_chemical_formula_sum            'C18 H19 Br N4 S'
_chemical_formula_weight         403.34
_chemical_melting_point_gt       482
_chemical_melting_point_lt       481
_chemical_name_systematic
3-(4-Bromophenyl)-5-[4-(dimethylamino)phenyl]-4,5-dihydro-1<i>H</i>-pyrazole-1-carbothioamide
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.1960(10)
_cell_angle_beta                 80.9410(10)
_cell_angle_gamma                69.8450(10)
_cell_formula_units_Z            2
_cell_length_a                   6.91530(10)
_cell_length_b                   9.51220(10)
_cell_length_c                   15.1545(2)
_cell_measurement_reflns_used    7823
_cell_measurement_temperature    100
_cell_measurement_theta_max      35.11
_cell_measurement_theta_min      2.37
_cell_volume                     889.48(2)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28456
_diffrn_reflns_theta_full        35.11
_diffrn_reflns_theta_max         35.11
_diffrn_reflns_theta_min         2.37
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.435
_exptl_absorpt_correction_T_max  0.5200
_exptl_absorpt_correction_T_min  0.3488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.957
_refine_diff_density_min         -0.504
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         7823
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0344P)^2^+0.3232P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0728
_reflns_number_gt                6784
_reflns_number_total             7823
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2558.cif
_cod_data_source_block           I
_cod_database_code               2229503
_cod_database_fobs_code          2229503