Ethyl 6'-cyano-7'-phenyl-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-6'-carboxylate
Muthuselvi, C.; Athimoolam, S.; Srinivasan, N.; Ravikumar, B.; Pandiarajan, S.; Krishnakumar, R. V.; IUCrData 3 (2018) x181286–; doi:10.1107/S2414314618012865

data_1549966
_publ_section_title
;
 Ethyl
 6'-cyano-7'-phenyl-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-6'-carboxylate
;
_journal_coeditor_code           FF4027
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x181286
_journal_paper_doi               10.1107/S2414314618012865
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C30 H24 N4 O2 S'
_chemical_formula_moiety         'C30 H24 N4 O2 S'
_chemical_formula_sum            'C30 H24 N4 O2 S'
_chemical_formula_weight         504.59
_chemical_name_systematic
;Ethyl
6'-cyano-7'-phenyl-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-6'-carboxylate
;
_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-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 110.7570(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.6131(13)
_cell_length_b                   18.2243(13)
_cell_length_c                   15.8867(11)
_cell_measurement_reflns_used    6051
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      1.5
_cell_volume                     5039.2(6)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
PLUTON (Spek, 2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26271
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.248
_diffrn_reflns_theta_min         2.235
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2009)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_meas      1.32
_exptl_crystal_density_method    'floatation method'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5092
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1079P)^2^+2.3737P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1705
_refine_ls_wR_factor_ref         0.1859
_reflns_number_gt                3836
_reflns_number_total             5092
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ff4027sup1.cif
_cod_data_source_block           I
_cod_database_code               1549966
_cod_database_fobs_code          1549966
_shelx_estimated_absorpt_t_min   0.952
_shelx_estimated_absorpt_t_max   0.981
_shelx_hkl_checksum              34452
_shelx_res_checksum              94622