4-(2-Bromophenyl)-2-phenylpyrano[3,2-<i>c</i>]chromen-5(4<i>H</i>)-one
Gohain, Mukut; Loganathan, Nagarajan; Bezuidenhoudt, Barend C. B.; Roodt, Andreas; Acta Crystallographica Section E 68 (2012) o3279–o3280; doi:10.1107/S1600536812044510

data_2236829
_publ_section_title
;
 4-(2-Bromophenyl)-2-phenylpyrano[3,2-<i>c</i>]chromen-5(4<i>H</i>)-one
;
_journal_coeditor_code           BV2211
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3279
_journal_page_last               o3280
_journal_paper_doi               10.1107/S1600536812044510
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C24 H15 Br O3'
_chemical_formula_moiety         'C24 H15 Br O3'
_chemical_formula_sum            'C24 H15 Br O3'
_chemical_formula_weight         431.27
_chemical_name_systematic
;
4-(2-Bromophenyl)-2-phenylpyrano[3,2-<i>c</i>]chromen-5(4<i>H</i>)-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.0600(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5959(2)
_cell_length_b                   17.7890(4)
_cell_length_c                   8.7610(2)
_cell_measurement_reflns_used    9421
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.61
_cell_volume                     1793.51(7)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution
'SHELXTL (Sheldrick, 2008) and WinGX (Farrugia,1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker X8 APEXII KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            41256
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    2.316
_exptl_absorpt_correction_T_max  0.6180
_exptl_absorpt_correction_T_min  0.3801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboidal
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.341
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4464
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0271P)^2^+1.4892P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0681
_reflns_number_gt                4019
_reflns_number_total             4464
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bv2211.cif
_cod_data_source_block           I
_cod_original_cell_volume        1793.53(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236829
_cod_database_fobs_code          2236829