7-Bromo-4-(7-bromo-3,3-dimethyl-1-oxo-2,3,4,9-tetrahydro-1<i>H</i>-xanthen-9-yl)-3,3-dimethyl-2,3-dihydroxanthen-1(4<i>H</i>)-one ethanol solvate
Lian, Chaomei; Lu, Pingping; Zhu, Yulin; Acta Crystallographica Section E 65 (2009) o2448–; doi:10.1107/S1600536809035922

data_2223450
_publ_section_title
;7-Bromo-4-(7-bromo-3,3-dimethyl-1-oxo-2,3,4,9-tetrahydro-1<i>H</i>-xanthen-9-yl)-3,3-dimethyl-2,3-dihydroxanthen-1(4<i>H</i>)-one
 ethanol solvate
;
_journal_coeditor_code           JH2097
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2448
_journal_paper_doi               10.1107/S1600536809035922
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C30 H26 Br2 O4, C2 H6 O'
_chemical_formula_moiety         'C30 H26 Br2 O4, C2 H6 O'
_chemical_formula_sum            'C32 H32 Br2 O5'
_chemical_formula_weight         656.40
_chemical_name_systematic
;
7-Bromo-4-(7-bromo-3,3-dimethyl-1-oxo-2,3,4,9-tetrahydro-1<i>H</i>-xanthen-
9-yl)-3,3-dimethyl-2,3-dihydroxanthen-1(4<i>H</i>)-one ethanol solvate
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.016(2)
_cell_length_b                   10.2459(14)
_cell_length_c                   18.740(3)
_cell_measurement_reflns_used    3559
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.77
_cell_measurement_theta_min      2.17
_cell_volume                     2883.2(7)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0725
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14442
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    2.851
_exptl_absorpt_correction_T_max  0.710
_exptl_absorpt_correction_T_min  0.546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.266
_refine_ls_abs_structure_details 'Flack (1983), 2379 Friedel pairs'
_refine_ls_abs_structure_Flack   0.020(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         5155
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0160P)^2^+0.6332P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0778
_reflns_number_gt                3685
_reflns_number_total             5155
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jh2097.cif
_cod_data_source_block           I
_cod_database_code               2223450
_cod_database_fobs_code          2223450