5a-Butyl-1,3,8,10-tetrachloro-7,13-bis(4-nitrobenzoyl)-5a,6a,12a,12b-tetrahydro-7<i>H</i>,13<i>H</i>-thieno[2,3-<i>b</i>:4,5-<i>b</i>']bis(1,4-benzoxazine)
Tang, Kai; Kastner, Margaret E.; Acta Crystallographica Section E 68 (2012) o2647–o2648; doi:10.1107/S1600536812034149

data_2236543
_publ_section_title
;
 5a-Butyl-1,3,8,10-tetrachloro-7,13-bis(4-nitrobenzoyl)-5a,6a,12a,12b-tetrahydro-7<i>H</i>,13<i>H</i>-thieno[2,3-<i>b</i>:4,5-<i>b</i>']bis(1,4-benzoxazine)
;
_journal_coeditor_code           PV2572
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2647
_journal_page_last               o2648
_journal_paper_doi               10.1107/S1600536812034149
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C34 H24 Cl4 N4 O8 S'
_chemical_formula_moiety         'C34 H24 Cl4 N4 O8 S'
_chemical_formula_sum            'C34 H24 Cl4 N4 O8 S'
_chemical_formula_weight         790.44
_chemical_name_systematic
;
5a-Butyl-1,3,8,10-tetrachloro-7,13-bis(4-nitrobenzoyl)-5a,6a,12a,12b-
tetrahydro-7<i>H</i>,13<i>H</i>-thieno[2,3-<i>b</i>:4,5-
<i>b</i>']bis(1,4-benzoxazine)
;
_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'
_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                 100.23(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.855(3)
_cell_length_b                   10.1390(10)
_cell_length_c                   27.845(5)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     3571.5(11)
_computing_cell_refinement       'XSCANS (Siemens, 1996)'
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        'XSCANS (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Siemens R3m/V'
_diffrn_measurement_method       'theta 2 theta'
_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  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            8579
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.447
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.319
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         8215
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0624P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1231
_reflns_number_gt                5039
_reflns_number_total             8215
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            pv2572.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236543
_cod_database_fobs_code          2236543