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_2242820
_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          'C32 H25 Cl N2 O4'
_chemical_formula_moiety         'C32 H25 Cl N2 O4'
_chemical_formula_sum            'C32 H25 Cl N2 O4'
_chemical_formula_weight         536.99
_chemical_name_systematic
6'-(4-Chlorophenyl)-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      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                98.383(3)
_cell_angle_beta                 105.378(3)
_cell_angle_gamma                115.522(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6777(4)
_cell_length_b                   11.6095(4)
_cell_length_c                   12.6037(8)
_cell_measurement_reflns_used    5294
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.377
_cell_measurement_theta_min      1.756
_cell_volume                     1297.32(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), 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 1.000
_diffrn_measured_fraction_theta_max 0.996
_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  0.0370
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19013
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.377
_diffrn_reflns_theta_min         1.756
_exptl_absorpt_coefficient_mu    0.190
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2008)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_description       Block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.380
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         5294
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0493
_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^)+(0.0789P)^2^+0.3450P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1503
_reflns_number_gt                3713
_reflns_number_total             5294
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5472sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1297.32(11)
_cod_database_code               2242820
_shelx_estimated_absorpt_t_min   0.963
_shelx_estimated_absorpt_t_max   0.981
_shelx_hkl_checksum              98249
_shelx_res_checksum              3097