(<i>R</i>)-7-Bromo-2,3,4,4a-tetrahydro-1<i>H</i>-xanthen-1-one
Xia, Ai-Bao; Tang, Jie; Jiang, Jun-Rong; Wang, Yi-Feng; Luo, Shu-Ping; Acta Crystallographica Section E 65 (2009) o2091–; doi:10.1107/S1600536809030244

data_2223177
_publ_section_title
;
 (<i>R</i>)-7-Bromo-2,3,4,4a-tetrahydro-1<i>H</i>-xanthen-1-one
;
_journal_coeditor_code           PV2187
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2091
_journal_paper_doi               10.1107/S1600536809030244
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C13 H11 Br O2'
_chemical_formula_moiety         'C13 H11 Br O2'
_chemical_formula_sum            'C13 H11 Br O2'
_chemical_formula_weight         279.13
_chemical_name_systematic
;
(<i>R</i>)-7-Bromo-2,3,4,4a-tetrahydro-1<i>H</i>-xanthen-1-one
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.7110(12)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   7.5419(4)
_cell_length_b                   6.9039(3)
_cell_length_c                   10.7634(5)
_cell_measurement_reflns_used    4299
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.2
_cell_volume                     559.26(5)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 2006)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 2006)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'CrystalStructure (Rigaku/MSC and Rigaku, 2007) and PLATON Spek (2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5496
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_exptl_absorpt_coefficient_mu    3.666
_exptl_absorpt_correction_T_max  0.386
_exptl_absorpt_correction_T_min  0.252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             280.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.88
_refine_ls_abs_structure_details 'Flack (1983), 1145 Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_coef       0.035(3)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2525
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.02P)^2^+P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1019
_reflns_number_gt                1772
_reflns_number_total             2525
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            pv2187.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2223177
_cod_database_fobs_code          2223177