(<i>E</i>)-4-(β-<small>D</small>-Allopyranosyloxy)cinnamyl 4-bromophenyl ketone ethanol solvate
Yin, Xiu-Juan; Bai, Xue; Zheng, Lei; Li, Ying; Yin, Shu-Fan; Acta Crystallographica Section E 65 (2009) o2044–; doi:10.1107/S1600536809029687

data_2222870
_publ_section_title
;
 (<i>E</i>)-4-(\b-<small>D</small>-Allopyranosyloxy)cinnamyl
 4-bromophenyl ketone ethanol solvate
;
_journal_coeditor_code           RZ2355
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2044
_journal_paper_doi               10.1107/S1600536809029687
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C21 H21 Br O7, C2 H6 O'
_chemical_formula_moiety         'C21 H21 Br O7, C2 H6 O'
_chemical_formula_sum            'C23 H27 Br O8'
_chemical_formula_weight         511.36
_chemical_name_systematic
;
(<i>E</i>)-4-(\b-D-Allopyranosyloxy)cinnamyl 4-bromophenyl ketone ethanol
solvate
;
_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
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 92.08(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.977(2)
_cell_length_b                   7.6518(15)
_cell_length_c                   13.259(3)
_cell_measurement_reflns_used    3521
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.87
_cell_measurement_theta_min      1.5
_cell_volume                     1112.9(4)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku Saturn CCD area-detector'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_sigmaI/netI    0.1389
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9199
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    1.894
_exptl_absorpt_correction_T_max  0.8046
_exptl_absorpt_correction_T_min  0.7032
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Crystalclear; Rigaku/MSC, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.389
_refine_ls_abs_structure_details 'Flack (1983), 2358 Friedel pairs'
_refine_ls_abs_structure_Flack   0.027(6)
_refine_ls_extinction_coef       0.0242(11)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.748
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         5171
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.748
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0550
_refine_ls_wR_factor_ref         0.0560
_reflns_number_gt                3636
_reflns_number_total             5171
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2355.cif
_cod_data_source_block           I
_cod_original_cell_volume        1113.0(4)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2222870
_cod_database_fobs_code          2222870