<i>trans</i>-5-(4-Bromobenzoyloxy)-2-phenyl-1,3-dioxane
Mocerino, Mauro; Skelton, Brian W.; Stick, Robert V.; White, Allan H.; Acta Crystallographica Section E 60 (2004) o664–o665; doi:10.1107/S160053680400666X

data_2203449
_publ_section_title
;
 <i>trans</i>-5-(4-Bromobenzoyloxy)-2-phenyl-1,3-dioxane
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o664
_journal_page_last               o665
_journal_paper_doi               10.1107/S160053680400666X
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C17 H15 Br1 O4'
_chemical_formula_moiety         'C17 H15 Br1 O4'
_chemical_formula_sum            'C17 H15 Br O4'
_chemical_formula_weight         363.22
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   absorb
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   absorb
_cell_angle_alpha                113.47(4)
_cell_angle_beta                 90.49(4)
_cell_angle_gamma                93.98(5)
_cell_formula_units_Z            2
_cell_length_a                   8.117(4)
_cell_length_b                   9.977(7)
_cell_length_c                   10.737(6)
_cell_measurement_reflns_used    6
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      12.7
_cell_measurement_theta_min      9.0
_cell_volume                     795.0(9)
_computing_cell_refinement       'Syntex Software'
_computing_data_collection
;
Syntex Software (Syntex, 1974)
;
_computing_data_reduction
;
Xtal3.5 (Hall et al., 1995)
;
_computing_molecular_graphics    xtal3.5
_computing_publication_material  'BONDLA and CIFIO in xtal3.5'
_computing_structure_refinement  'CRYLSQ in xtal3.5'
_computing_structure_solution    xtal3.5
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type
;
  Syntex P\=1 diffractometer
;
_diffrn_measurement_method       '2\q-\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_sigmaI/netI    .13
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2718
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         9
_exptl_absorpt_coefficient_mu    2.6
_exptl_absorpt_correction_T_max  .81
_exptl_absorpt_correction_T_min  .55
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
  Xtal, absorb
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             368
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .21
_exptl_crystal_size_min          .09
_refine_diff_density_max         1.266
_refine_diff_density_min         -.855
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.174
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2718
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .118
_refine_ls_R_factor_gt           .054
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .0003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
   w = 1/(\s^2^(F^2^) + 2.4F^2^)
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .153
_refine_ls_wR_factor_ref         .099
_reflns_number_gt                1251
_reflns_number_total             2718
_reflns_threshold_expression     'I> 2.00 \s(I)'
_cod_data_source_file            hg6028.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -p_1
_cod_original_formula_sum        'C17 H15 Br1 O4'
_cod_database_code               2203449
_cod_database_fobs_code          2203449