Cimigenol-3-<i>O</i>-β-<small>D</small>-xylopranoside methanol solvate
Yunshuang Fan; Wei Jia; Yoshihisa Takaishi; Hong-Quan Duan; Acta Crystallographica Section E 62 (2006) o4884–o4886; doi:10.1107/S1600536806040153

data_2211097
_publ_section_title
;
 Cimigenol-3-<i>O</i>-\b-<small>D</small>-xylopranoside methanol
 solvate
;
_journal_coeditor_code           LH2176
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4884
_journal_page_last               o4886
_journal_paper_doi               10.1107/S1600536806040153
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C35 H56 O9, C H4 O'
_chemical_formula_moiety         'C35 H56 O9, C H4 O'
_chemical_formula_sum            'C36 H60 O10'
_chemical_formula_weight         652.84
_chemical_melting_point          268
_chemical_name_common            Cimigenol-3-O-b-D-xylopranoside
_chemical_name_systematic
;
(23R, 24S)-16b,23:16a,24-diepoxy-15a,25-dihydroxy-9,
19-cyclolanostane-3-O-b-D-xylopyranoside
;
_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                 93.352(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.500(3)
_cell_length_b                   6.9301(14)
_cell_length_c                   17.267(4)
_cell_measurement_reflns_used    3138
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.68
_cell_volume                     1732.1(6)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0672
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10507
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.9911
_exptl_absorpt_correction_T_min  0.9805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.283
_refine_ls_abs_structure_details 'None, Friedel Pairs merged'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         4482
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0573
_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^)+(0.0865P)^2^+0.4276P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1447
_refine_ls_wR_factor_ref         0.1827
_reflns_number_gt                2630
_reflns_number_total             4482
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2176.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C36 H60 O10 '
_cod_database_code               2211097
_cod_database_fobs_code          2211097