A cocrystal of (2<i>S</i>,3a<i>S</i>,4<i>R</i>,5<i>R</i>,7a<i>S</i>)- and (2<i>R</i>,3a<i>S</i>,4<i>R</i>,5<i>R</i>,7a<i>S</i>)-7-bromo-2-(4-methoxyphenyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol (17:3)
Banwell, Martin G.; Kokas, Okanya J.; Willis, Anthony C.; Acta Crystallographica Section E 63 (2007) o4187–o4187; doi:10.1107/S1600536807046995

data_2215533
_publ_section_title
;A cocrystal of (2<i>S</i>,3a<i>S</i>,4<i>R</i>,5<i>R</i>,7a<i>S</i>)- and
 (2<i>R</i>,3a<i>S</i>,4<i>R</i>,5<i>R</i>,7a<i>S</i>)-7-bromo-2-(4-methoxyphenyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol
 (17:3)
;
_journal_coeditor_code           HG2294
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4187
_journal_page_last               o4187
_journal_paper_doi               10.1107/S1600536807046995
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C14 H15 Br O5'
_chemical_formula_moiety         'C14 H15 Br O5'
_chemical_formula_sum            'C14 H15 Br O5'
_chemical_formula_weight         343.17
_chemical_name_systematic
;
Cocrystal of (2<i>S</i>,3a<i>S</i>,4<i>R</i>,5<i>R</i>,7a<i>S</i>)- and
(2<i>R</i>,3a<i>S</i>,4<i>R</i>,5<i>R</i>,7a<i>S</i>)-7-bromo-
2-(4-methoxyphenyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol (17:3)
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           CRYSTALS_ver_12.18
_cell_angle_alpha                90
_cell_angle_beta                 95.689(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.2245(4)
_cell_length_b                   9.7093(5)
_cell_length_c                   9.9373(5)
_cell_measurement_reflns_used    30770
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.6
_cell_volume                     693.62(6)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
ORTEPII (Johnson, 1976) in TEXSAN (Molecular Structure Corporation,
1997)
;
_computing_publication_material  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w scans with CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12613
_diffrn_reflns_theta_full        27.455
_diffrn_reflns_theta_max         27.455
_diffrn_reflns_theta_min         3.526
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.979
_exptl_absorpt_correction_T_max  0.586
_exptl_absorpt_correction_T_min  0.372
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
via Gaussian method (Coppens, 1970) implemented in maXus (Mackay <i>et
al.</i>,  1999)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_description       block
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.90
_refine_ls_abs_structure_details 'Flack (1983), with 1430 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.019(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.9847
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         3108
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0.042534
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method = Modified Sheldrick
w = 1/[\s^2^(F^2^) + (0.038P)^2^ + 0.097P], where P=[max(Fo^2^,0) + 2Fc^2^]/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0764
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0764
_reflns_number_gt                2802
_reflns_number_total             3108
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2294.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2215533
_cod_database_fobs_code          2215533