An unusual acid: (±)-3-benzoyl-1,2-dimethyl-8a-phenyl-2-benzothieno[2,3-<i>b</i>]pyrrole-1,2-dicarboxylic anhydride
Bruno, Giuseppe; Nicoló, Francesco; Rotondo, Archimede; Cordaro, Massimiliano; Risitano, Francesco; Grassi, Giovanni; Acta Crystallographica Section C 61 (2005) o610–o612; doi:10.1107/S010827010502874X

data_2015219
_publ_section_title
;An unusual acid:
 (+-)-3-benzoyl-1,2-dimethyl-8a-phenyl-2-benzothieno[2,3-<i>b</i>]pyrrole-1,2-dicarboxylic
 anhydride
;
_journal_coeditor_code           TA1509
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o610
_journal_page_last               o612
_journal_paper_doi               10.1107/S010827010502874X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C27 H21 N O4 S'
_chemical_formula_sum            'C27 H21 N O4 S'
_chemical_formula_weight         455.51
_chemical_name_systematic
;
(+-)-3-benzoyl-1,2-dimethyl-8a-phenyl-2-benzothieno[2,3-b]pyrrole-
1,2-dicarboxylic anhydride
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                97.658(3)
_cell_angle_beta                 104.134(3)
_cell_angle_gamma                110.821(3)
_cell_formula_units_Z            2
_cell_length_a                   8.6245(7)
_cell_length_b                   11.6423(10)
_cell_length_c                   13.1778(11)
_cell_measurement_reflns_used    4015
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.58
_cell_volume                     1163.44(17)
_computing_cell_refinement       'X8 APEX software (Bruker, 2000)'
_computing_data_collection       'X8 APEX software (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'XPW (Bruker, 2000)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'X8 CCD area detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17961
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    none
_exptl_crystal_description       irregular
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4015
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0886P)^2^+0.5138P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1619
_reflns_number_gt                3329
_reflns_number_total             4015
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ta1509.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2015219
_cod_database_fobs_code          2015219