The crystal structures of 6'-(4-chlorophenyl)- and 6'-(4-methoxyphenyl)-6a'-nitro-6a',6b',7',9',10',12a'-hexahydro-2<i>H</i>,6'<i>H</i>,8'<i>H</i>-spiro[acenaphthylene-1,12'-chromeno[3,4-<i>a</i>]indolizin]-2-one
Syed Abuthahir, S.; NizamMohideen, M.; Viswanathan, V.; Velmurugan, D.; Nagasivarao, J.; Acta Crystallographica Section E 75 (2019) 218–222; doi:10.1107/S2056989019000422

data_2242821
_publ_section_title
;
 The crystal structures of 6'-(4-chlorophenyl)- and
 6'-(4-methoxyphenyl)-6a'-nitro-6a',6b',7',9',10',12a'-hexahydro-2<i>H</i>,6'<i>H</i>,8'<i>H</i>-spiro[acenaphthylene-1,12'-chromeno[3,4-<i>a</i>]indolizin]-2-one
;
_journal_coeditor_code           SU5472
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              218
_journal_page_last               222
_journal_paper_doi               10.1107/S2056989019000422
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C33 H28 N2 O5'
_chemical_formula_moiety         'C33 H28 N2 O5'
_chemical_formula_sum            'C33 H28 N2 O5'
_chemical_formula_weight         532.57
_chemical_name_systematic
6'-(4-Methoxyphenyl)-6a'-nitro-6a',6b',7',9',10',12a'-hexahydro-2<i>H</i>,6'<i>H</i>,8'<i>H</i>-spiro[acenaphthylene-1,12'-chromeno[3,4-<i>a</i>]indolizin]-2-one
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 107.268(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.8942(2)
_cell_length_b                   13.6097(7)
_cell_length_c                   20.78220(10)
_cell_measurement_reflns_used    13194
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.313
_cell_measurement_theta_min      1.814
_cell_volume                     5373.2(3)
_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), PLATON (Spek, 2009),
 <i>SHELXL2018/3</i> (Sheldrick, 2015)
and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2018/3 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.986
_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  0.0330
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            50874
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.313
_diffrn_reflns_theta_min         1.814
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_description       block
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     795
_refine_ls_number_reflns         13194
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0479
_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^)+(0.0490P)^2^+1.2075P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1298
_reflns_number_gt                7862
_reflns_number_total             13194
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5472sup1.cif
_cod_data_source_block           II
_cod_database_code               2242821
_shelx_estimated_absorpt_t_min   0.974
_shelx_estimated_absorpt_t_max   0.982
_shelx_hkl_checksum              29236
_shelx_res_checksum              85645