6-Bromo-5,8-dimethyl-2,2-diphenyl-2<i>H</i>-1-benzopyran
Shilova, Ekaterina A.; Bougdid, Lahoussine; Pèpe, Gérard; Moustrou, Corinne; Acta Crystallographica Section E 63 (2007) o3341–o3341; doi:10.1107/S1600536807030796

data_2214175
_publ_section_title
;
 6-Bromo-5,8-dimethyl-2,2-diphenyl-2<i>H</i>-1-benzopyran
;
_journal_coeditor_code           DN3054
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3341
_journal_page_last               o3341
_journal_paper_doi               10.1107/S1600536807030796
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C23 H19 Br O'
_chemical_formula_moiety         'C23 H19 Br O'
_chemical_formula_sum            'C23 H19 Br O'
_chemical_formula_weight         391.29
_chemical_melting_point          427.0(10)
_chemical_name_common
6-Bromo-5,8-dimethyl-2,2-diphenyl-2H-1-benzopyran
_chemical_name_systematic
;
6-Bromo-5,8-dimethyl-2,2-diphenyl-2<i>H</i>-1-benzopyran
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.
_cell_angle_beta                 93.921(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.8953(2)
_cell_length_b                   22.4365(5)
_cell_length_c                   9.21140(10)
_cell_measurement_reflns_used    17209
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.73
_cell_measurement_theta_min      0.91
_cell_volume                     1834.10(6)
_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 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            17209
_diffrn_reflns_theta_full        28.73
_diffrn_reflns_theta_max         28.73
_diffrn_reflns_theta_min         3.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.248
_exptl_absorpt_correction_T_max  0.53
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing & Langs, 1987)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.753
_refine_diff_density_min         -0.891
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         4630
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0381P)^2^+1.5124P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1146
_reflns_number_gt                3552
_reflns_number_total             4630
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn3054.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-07-31
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2214175
_cod_database_fobs_code          2214175