Bis[3-ethyl-1-methyl-5-(2-oxothiazolidin-3-ylcarbonyl)pyrazol-4-yl] disulfide
Cheng-Xia Tan; Jian-Ming Gu; De-Long Shen; Jian-Quan Weng; De-Fang Fan; Acta Crystallographica Section E 60 (2004) o1029–o1030; doi:10.1107/S1600536804011833

data_2203816
_publ_section_title
;
 Bis[3-ethyl-1-methyl-5-(2-oxothiazolidin-3-ylcarbonyl)pyrazol-4-yl]
 disulfide
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1029
_journal_page_last               o1030
_journal_paper_doi               10.1107/S1600536804011833
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C20 H24 N6 O4 S4'
_chemical_formula_moiety         'C20 H24 N6 O4 S4'
_chemical_formula_sum            'C20 H24 N6 O4 S4'
_chemical_formula_weight         540.69
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.076(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3420(10)
_cell_length_b                   15.5520(10)
_cell_length_c                   12.0130(8)
_cell_measurement_reflns_used    15829
_cell_measurement_temperature    295.0(10)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      1.3
_cell_volume                     2486.3(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku and Rigaku/MSC, 2000--2004)'
_computing_molecular_graphics    'WinGX (Farrugia, 1999)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'CRYSTALS (Watkin et al., 1996)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23803
_diffrn_reflns_theta_full        26.0
_diffrn_reflns_theta_max         27.4
_exptl_absorpt_coefficient_mu    0.421
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     331
_refine_ls_number_reflns         3436
_refine_ls_R_factor_gt           0.037
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.0013Fo^2^ + \s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.097
_reflns_number_gt                3436
_reflns_number_total             5666
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            tk6165.cif
_cod_data_source_block           I
_cod_original_cell_volume        2486.4(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2203816
_cod_database_fobs_code          2203816