3a,8c-Dichloro-8b-phenyl-3a,3b,8b,8c-tetrahydro-2-methyl-1<i>H</i>-[1]benzothieno[2',3':3,4]cyclobuta[1,2-<i>c</i>]pyrrole-1,3(2<i>H</i>)-dione
Hui-Ying An; Zhi-Feng Lu; Yong-Miao Shen; Shan Lu; Jian-Hua Xu; Acta Crystallographica Section E 61 (2005) o4331–o4332; doi:10.1107/S1600536805038687

data_2207426
_publ_section_title
3a,8c-Dichloro-8b-phenyl-3a,3b,8b,8c-tetrahydro-2-methyl-1<i>H</i>-[1]benzothieno[2',3':3,4]cyclobuta[1,2-<i>c</i>]pyrrole-1,3(2<i>H</i>)-dione
_journal_coeditor_code           AT6053
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4331
_journal_page_last               o4332
_journal_paper_doi               10.1107/S1600536805038687
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C19 H13 Cl2 N O2 S'
_chemical_formula_moiety         'C19 H13 Cl2 N O2 S'
_chemical_formula_sum            'C19 H13 Cl2 N O2 S'
_chemical_formula_weight         390.26
_chemical_melting_point          470.2
_chemical_name_systematic
;
3a,8c-Dichloro-8b-phenyl-3a,3b,8b,8c-tetrahydro-2-methyl-1H-
[1]benzothieno[2',3':3,4]cyclobuta[1,2-c]pyrrole-1,3(2H)-dione
;
_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
_cell_angle_alpha                71.08(3)
_cell_angle_beta                 77.21(3)
_cell_angle_gamma                85.31(3)
_cell_formula_units_Z            2
_cell_length_a                   8.3390(17)
_cell_length_b                   8.6810(17)
_cell_length_c                   13.268(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    288(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.66
_cell_volume                     886.0(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and PLATON (Spek, 2003)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      288(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3361
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.496
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_correction_T_min  0.846
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XCAD4; Harms & Wocadlo, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.433
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3122
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0498
_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^)+(0.0695P)^2^+1.998P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.1598
_reflns_number_gt                2475
_reflns_number_total             3122
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at6053.cif
_cod_data_source_block           I
_cod_database_code               2207426
_cod_database_fobs_code          2207426