6'-(3-Bromophenyl)-7'-nitro-1',6',7',7a'-tetrahydro-3'<i>H</i>-spiro[indeno[1,2-<i>b</i>]quinoxaline-11,5'-pyrrolo[1,2-<i>c</i>]thiazole]
Muthuselvi, C.; Muthu, M.; Athimoolam, S.; Ravikumar, B.; Pandiarajan, S.; Krishnakumar, R. V.; IUCrData 3 (2018) x180238–; doi:10.1107/S2414314618002389

data_1548930
_publ_section_title
;
 6'-(3-Bromophenyl)-7'-nitro-1',6',7',7a'-tetrahydro-3'<i>H</i>-spiro[indeno[1,2-<i>b</i>]quinoxaline-11,5'-pyrrolo[1,2-<i>c</i>]thiazole]
;
_journal_coeditor_code           SJ4157
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x180238
_journal_paper_doi               10.1107/S2414314618002389
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C26 H19 Br N4 O2 S'
_chemical_formula_moiety         'C26 H19 Br N4 O2 S'
_chemical_formula_sum            'C26 H19 Br N4 O2 S'
_chemical_formula_weight         531.42
_chemical_name_common
6'-(3-Bromophenyl)-7'-nitro-1',6',7',7a'-tetrahydro-3'<i>H</i>-spiro[indeno[1,2-<i>b</i>]quinoxaline-11,5'-pyrrolo[1,2-<i>c</i>]thiazole]
_chemical_name_systematic
;
6'-(3-bromophenyl)-7'-nitro-1',6',7',7a'-tetrahydro-3'H-spiro
[indeno[1,2-b]quinoxaline-11,5'-pyrrolo[1,2-c]thiazole]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 98.89(3)
_cell_angle_gamma                90.00(3)
_cell_formula_units_Z            8
_cell_length_a                   25.289(5)
_cell_length_b                   10.076(2)
_cell_length_c                   19.050(4)
_cell_measurement_reflns_used    3142
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.76
_cell_measurement_theta_min      2.16
_cell_volume                     4795.9(17)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2001)
;
_computing_data_collection
;
<i>SMART</i> (Bruker, 2001)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2001)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008) and <i>PLATON</i> (Spek,
2009)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            40628
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.164
_exptl_absorpt_coefficient_mu    1.833
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.630
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4218
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0575P)^2^+11.8643P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1208
_reflns_number_gt                3656
_reflns_number_total             4218
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4157sup1.cif
_cod_data_source_block           I
_cod_database_code               1548930
_cod_database_fobs_code          1548930
_shelx_hkl_checksum              84993
_shelx_res_checksum              14450
_shelxl_version_number           2.014