<i>E</i>-[4-(β-<small>D</small>-Allopyranosyloxy)phenyl]-1-(4-chlorophenyl)prop-2-enone ethanol solvate
Yang, Cong-ling; Luo, Hua-ling; Yin, Xiu-juan; Li, Ying; Yin, Shu-fan; Acta Crystallographica Section E 65 (2009) o634–; doi:10.1107/S1600536809006424

data_2220976
_publ_section_title
;<i>E</i>-[4-(\b-<small>D</small>-Allopyranosyloxy)phenyl]-1-(4-chlorophenyl)prop-2-enone
 ethanol solvate
;
_journal_coeditor_code           BH2216
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o634
_journal_paper_doi               10.1107/S1600536809006424
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C21 H21 Cl O7, C2 H6 O'
_chemical_formula_moiety         'C21 H21 Cl O7, C2 H6 O'
_chemical_formula_sum            'C23 H27 Cl O8'
_chemical_formula_weight         466.90
_chemical_name_systematic
;
<i>E</i>-[4-(\b-D-Allopyranosyloxy)phenyl]-1-(4-chlorophenyl)prop-2-enone
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(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.000(5)
_cell_length_b                   7.712(3)
_cell_length_c                   13.213(4)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      7.37
_cell_measurement_theta_min      4.50
_cell_volume                     1120.1(8)
_computing_cell_refinement       'DIFRAC (Gabe & White, 1993)'
_computing_data_collection       'DIFRAC (Gabe & White, 1993)'
_computing_data_reduction        'NRCVAX (Gabe <i>et al.</i>,  1989)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/-2\q
_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  0.0082
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2921
_diffrn_reflns_theta_full        25.48
_diffrn_reflns_theta_max         25.48
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        1.388
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_T_max  0.9257
_exptl_absorpt_correction_T_min  0.9027
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   '[WinGX; Farrugia, 1999)]'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.301
_refine_ls_abs_structure_details 'Flack (1983), 562 Friedel pairs'
_refine_ls_abs_structure_Flack   0.14(12)
_refine_ls_extinction_coef       0.056(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         2815
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0479
_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^)+(0.099P)^2^+0.0279P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1427
_reflns_number_gt                2305
_reflns_number_total             2815
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2216.cif
_cod_data_source_block           I
_cod_original_cell_volume        1120.2(8)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2220976
_cod_database_fobs_code          2220976