(9<i>R</i>,10<i>R</i>,10a<i>R</i>)-9-(2-Bromophenyl)-10-nitro-6-phenyl-10,10a-dihydro-9<i>H</i>-benzo[<i>c</i>]chromene-8-carbaldehyde
Dufour, Jeremy; Maji, Modhu Sudan; Bolte, Michael; Acta Crystallographica Section E 67 (2011) o2844–; doi:10.1107/S160053681103995X

data_2232433
_publ_section_title
;
 (9<i>R</i>,10<i>R</i>,10a<i>R</i>)-9-(2-Bromophenyl)-10-nitro-6-phenyl-10,10a-dihydro-9<i>H</i>-benzo[<i>c</i>]chromene-8-carbaldehyde
;
_journal_coeditor_code           QM2032
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2844
_journal_paper_doi               10.1107/S160053681103995X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C26 H18 Br N O4'
_chemical_formula_moiety         'C26 H18 Br N O4'
_chemical_formula_sum            'C26 H18 Br N O4'
_chemical_formula_weight         488.32
_chemical_name_systematic
;
(9<i>R</i>,10<i>R</i>,10a<i>R</i>)-9-(2-Bromophenyl)-10-nitro-6-phenyl-
10,10a-dihydro-9<i>H</i>-benzo[<i>c</i>]chromene-8-carbaldehyde
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.642(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.1583(8)
_cell_length_b                   13.2036(12)
_cell_length_c                   11.2510(14)
_cell_measurement_reflns_used    5380
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      3.6
_cell_volume                     1063.3(2)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2001)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Stoe IPDS II two-circle'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6069
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.58
_diffrn_reflns_theta_min         3.58
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.967
_exptl_absorpt_correction_T_max  0.7062
_exptl_absorpt_correction_T_min  0.5377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULABS; Spek, 2009; Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.597
_refine_ls_abs_structure_details 'Flack (1983), 1700 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.003(8)
_refine_ls_extinction_coef       0.021(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3778
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0608P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0870
_reflns_number_gt                3443
_reflns_number_total             3778
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qm2032.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2232433
_cod_database_fobs_code          2232433