<i>r</i>-2,<i>c</i>-6-Bis(4-bromophenyl)-<i>t</i>-3,<i>t</i>-5-dimethyltetrahydropyran-4-one
P. Parthiban; S. Umamatheswari; Adinarayana Doddi; V. Ramkumar; S. Kabilan; Acta Crystallographica Section E 63 (2007) o4373–o4373; doi:10.1107/S1600536807050660

data_2216081
_publ_section_title
<i>r</i>-2,<i>c</i>-6-Bis(4-bromophenyl)-<i>t</i>-3,<i>t</i>-5-dimethyltetrahydropyran-4-one
_journal_coeditor_code           OM2166
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4373
_journal_page_last               o4373
_journal_paper_doi               10.1107/S1600536807050660
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C19 H18 Br2 O2'
_chemical_formula_moiety         'C19 H18 Br2 O2'
_chemical_formula_sum            'C19 H18 Br2 O2'
_chemical_formula_weight         438.15
_chemical_name_systematic
;
r-2,c-6-Bis(4-bromophenyl)-t-3,t-5-dimethyltetrahydropyran-4-one
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.146(3)
_cell_length_b                   9.1460(18)
_cell_length_c                   26.180(5)
_cell_measurement_reflns_used    5214
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      25.95
_cell_measurement_theta_min      2.06
_cell_volume                     3626.6(12)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker Kappa-APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0472
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            38553
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.95
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    4.477
_exptl_absorpt_correction_T_max  0.4834
_exptl_absorpt_correction_T_min  0.4392
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.406
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3450
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0317P)^2^+4.4775P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0939
_reflns_number_gt                2171
_reflns_number_total             3450
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2166.cif
_cod_data_source_block           I
_cod_database_code               2216081
_cod_database_fobs_code          2216081