Crystal structure of 6-(4-chlorophenyl)-6a-nitro-6,6a,6b,7,9,11a-hexahydrospiro[chromeno[3',4':3,4]pyrrolo[1,2-<i>c</i>]thiazole-11,11'-indeno[1,2-<i>b</i>]quinoxaline] chloroform solvate
Sivakumar, Nithya; Viswanathan, Vijayan; Rao, Jonnalagadda Naga Siva; Raghunathan, Raghavachary; Velmurugan, Devadasan; Acta Crystallographica Section E 70 (2014) o1111–o1112; doi:10.1107/S1600536814020601

data_2240010
_publ_section_title
;
 Crystal structure of
 6-(4-chlorophenyl)-6a-nitro-6,6a,6b,7,9,11a-hexahydrospiro[chromeno[3',4':3,4]pyrrolo[1,2-<i>c</i>]thiazole-11,11'-indeno[1,2-<i>b</i>]quinoxaline]
 chloroform solvate
;
_journal_coeditor_code           RN2127
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1111
_journal_page_last               o1112
_journal_paper_doi               10.1107/S1600536814020601
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C33 H23 Cl N4 O3 S1 , C H Cl3'
_chemical_formula_moiety         'C33 H23 Cl N4 O3 S1 , C H Cl3'
_chemical_formula_sum            'C34 H24 Cl4 N4 O3 S'
_chemical_formula_weight         710.43
_chemical_name_systematic
;
6-(4-Chlorophenyl)-6a-nitro-6,6a,6b,7,9,11a-hexahydrospiro[chromeno[3',4':3,4]\
pyrrolo[1,2-<i>c</i>]thiazole-11,11'-indeno[1,2-<i>b</i>]quinoxaline]
 chloroform solvate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.890(5)
_cell_angle_beta                 99.204(5)
_cell_angle_gamma                105.519(5)
_cell_formula_units_Z            2
_cell_length_a                   8.983(5)
_cell_length_b                   13.241(5)
_cell_length_c                   14.269(5)
_cell_measurement_reflns_used    6441
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.49
_cell_measurement_theta_min      1.48
_cell_volume                     1572.7(12)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type
'Bruker SMART APEXII area-detector diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24128
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.487
_exptl_absorpt_correction_T_max  0.9530
_exptl_absorpt_correction_T_min  0.9090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2008)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.348
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         6440
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0433
_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^)+(0.0547P)^2^+0.7757P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1211
_reflns_number_gt                5331
_reflns_number_total             6440
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            rn2127sup1.cf
_cod_data_source_block           I
_cod_original_formula_sum        'C34 H24 Cl4 N4 O3 S1'
_cod_database_code               2240010
_cod_database_fobs_code          2240010