Crystal structure of 6-(4-chlorophenyl)-6a-nitro-6a,6b,8,9,10,12a-hexahydro-6<i>H</i>,7<i>H</i>-spiro[chromeno[3,4-<i>a</i>]indolizine-12,11'-indeno[1,2-<i>b</i>]quinoxaline]
Syed Abuthahir, S.; NizamMohideen, M.; Viswanathan, V.; Velmurugan, D.; Nagasivarao, J.; Acta Crystallographica Section E 75 (2019) 255–259; doi:10.1107/S2056989019000975

data_2242832
_publ_section_title
;
 Crystal structure of
 6-(4-chlorophenyl)-6a-nitro-6a,6b,8,9,10,12a-hexahydro-6<i>H</i>,7<i>H</i>-spiro[chromeno[3,4-<i>a</i>]indolizine-12,11'-indeno[1,2-<i>b</i>]quinoxaline]
;
_journal_coeditor_code           SU5475
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              255
_journal_page_last               259
_journal_paper_doi               10.1107/S2056989019000975
_journal_volume                  75
_journal_year                    2019
_chemical_formula_moiety         'C35 H27 Cl N4 O3'
_chemical_formula_sum            'C35 H27 Cl N4 O3'
_chemical_formula_weight         587.05
_chemical_name_systematic
6-(4-Chlorophenyl)-6a-nitro-6a,6b,8,9,10,12a-hexahydro-6<i>H</i>,7<i>H</i>-spiro[chromeno[3,4-<i>a</i>]indolizine-12,11'-indeno[1,2-<i>b</i>]quinoxaline]
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 104.541(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.18800(10)
_cell_length_b                   23.4450(3)
_cell_length_c                   18.3710(2)
_cell_measurement_reflns_used    14290
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.290
_cell_measurement_theta_min      1.437
_cell_volume                     5915.14(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) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
WinGX (Farrugia, 2012), publCIF (Westrip, 2010) and PLATON
(Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2018 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            47802
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.496
_diffrn_reflns_theta_min         1.437
_exptl_absorpt_coefficient_mu    0.172
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_correction_T_min  0.763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2008)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_description       Block
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.318
_refine_ls_extinction_coef       0.00059(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     824
_refine_ls_number_reflns         11007
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0582P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1281
_reflns_number_gt                6368
_reflns_number_total             11007
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5475sup1.cif
_cod_data_source_block           I
_cod_database_code               2242832
_cod_database_fobs_code          2242832
_shelx_estimated_absorpt_t_min   0.953
_shelx_estimated_absorpt_t_max   0.966
_shelx_hkl_checksum              72623
_shelx_res_checksum              96145