6-Bromo-2,2-diphenyl-2<i>H</i>-1-benzopyran
Shilova, Ekaterina A.; Bougdid, Lahoussine; Pèpe, Gérard; Moustrou, Corinne; Acta Crystallographica Section E 63 (2007) o3340–o3340; doi:10.1107/S1600536807030784

data_2214174
_publ_section_title
;
 6-Bromo-2,2-diphenyl-2<i>H</i>-1-benzopyran
;
_journal_coeditor_code           DN3053
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3340
_journal_page_last               o3340
_journal_paper_doi               10.1107/S1600536807030784
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C21 H15 Br O'
_chemical_formula_moiety         'C21 H15 Br O'
_chemical_formula_sum            'C21 H15 Br O'
_chemical_formula_weight         363.24
_chemical_melting_point          399.0(10)
_chemical_name_common            6-Bromo-2,2-diphenyl-2H-1-benzopyran
_chemical_name_systematic
;
6-Bromo-2,2-diphenyl-2<i>H</i>-1-benzopyran
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                72.461(3)
_cell_angle_beta                 79.150(3)
_cell_angle_gamma                75.594(3)
_cell_formula_units_Z            2
_cell_length_a                   8.9633(4)
_cell_length_b                   9.4284(4)
_cell_length_c                   10.5524(5)
_cell_measurement_reflns_used    17241
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.93
_cell_measurement_theta_min      2.32
_cell_volume                     817.37(7)
_computing_cell_refinement
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Reference Manual (Nonius, 1998)'
_computing_data_reduction        'DENZO and SCALEPACK'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia,
1997)
;
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       \f
_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  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17241
_diffrn_reflns_theta_full        29.93
_diffrn_reflns_theta_max         29.93
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.517
_exptl_absorpt_correction_T_max  0.63
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing & Langs, 1987)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.657
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         4665
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0375P)^2^+0.5037P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1149
_reflns_number_gt                3473
_reflns_number_total             4665
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn3053.cif
_cod_data_source_block           I
_cod_database_code               2214174
_cod_database_fobs_code          2214174