4-(Cyclohexylsulfanyl)-1-[(<i>E</i>)-2-(cyclohexylsulfanyl)-1-phenylethenyl]-3-phenyl-1<i>H</i>-pyrazole
Ramesh, P.; Subbiahpandi, A.; Manikannan, Ramaiyan; Muthusubramanian, S.; Ponnuswamy, M. N.; Acta Crystallographica Section E 64 (2008) o2132–o2133; doi:10.1107/S1600536808033126

data_2220029
_publ_section_title
4-(Cyclohexylsulfanyl)-1-[(<i>E</i>)-2-(cyclohexylsulfanyl)-1-phenylethenyl]-3-phenyl-1<i>H</i>-pyrazole
_journal_coeditor_code           ZL2138
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2132
_journal_page_last               o2133
_journal_paper_doi               10.1107/S1600536808033126
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C29 H34 N2 S2'
_chemical_formula_moiety         'C29 H34 N2 S2'
_chemical_formula_sum            'C29 H34 N2 S2'
_chemical_formula_weight         474.70
_chemical_name_systematic        3-phenyl-1<i>H</i>-pyrazole
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.3859(5)
_cell_length_b                   19.1596(17)
_cell_length_c                   21.337(2)
_cell_measurement_reflns_used    2320
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.28
_cell_measurement_theta_min      1.43
_cell_volume                     2610.6(4)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            19948
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.28
_diffrn_reflns_theta_min         1.43
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.172
_refine_ls_abs_structure_details 'Flack (1983), 3381 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.01(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         7787
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0514
_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^)+(0.0724P)^2^+0.1893P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1489
_reflns_number_gt                4945
_reflns_number_total             7787
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2138.cif
_cod_data_source_block           I
_cod_original_cell_volume        2610.7(4)
_cod_database_code               2220029
_cod_database_fobs_code          2220029