3,4,4-Trichloro-1-[4-(diphenylmethyl)piperazin-1-yl]-2-nitro-1-(propylsulfanyl)buta-1,3-diene
Ibis, Cemil; Deniz, N.Gulsah; Acta Crystallographica Section E 63 (2007) o1091–o1092; doi:10.1107/S1600536807004023

data_2212732
_publ_section_title
3,4,4-Trichloro-1-[4-(diphenylmethyl)piperazin-1-yl]-2-nitro-1-(propylsulfanyl)buta-1,3-diene
_journal_coeditor_code           WW2065
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1091
_journal_page_last               o1092
_journal_paper_doi               10.1107/S1600536807004023
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C24 H26 Cl3 N3 O2 S'
_chemical_formula_moiety         'C24 H26 Cl3 N3 O2 S'
_chemical_formula_sum            'C24 H26 Cl3 N3 O2 S'
_chemical_formula_weight         526.89
_chemical_name_systematic
;
3,4,4-Trichloro-1-[4-(diphenylmethyl)piperazin-1-yl]-2-nitro-
1-(propylsulfanyl)buta-1,3-diene
;
_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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3870(2)
_cell_length_b                   14.9382(3)
_cell_length_c                   18.2241(4)
_cell_measurement_reflns_used    13171
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0264
_cell_measurement_theta_min      2.4391
_cell_volume                     2555.47(9)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID-S area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.083
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            49160
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.56
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.467
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.287
_refine_ls_abs_structure_details 'Flack (1983), with 1945 Friedel pairs'
_refine_ls_abs_structure_Flack   0.08(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.542
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         4516
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.542
_refine_ls_R_factor_gt           0.099
_refine_ls_shift/su_max          0.09
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+5.2662P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1727
_reflns_number_gt                4486
_reflns_number_total             4516
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ww2065.cif
_cod_data_source_block           I
_cod_database_code               2212732
_cod_database_fobs_code          2212732