2β,24-Dihydroxyurs-12-en-27-oic acid methanol solvate from the rhizome of <i>Astilbe chinensis</i>
Jun-Yi Hu; Zhi Yao; Ying-Qian Xu; Pu Liu; Hong-Quan Duan; Acta Crystallographica Section E 63 (2007) o2375–o2377; doi:10.1107/S1600536807015206

data_2213403
_publ_section_title
;
 2\b,24-Dihydroxyurs-12-en-27-oic acid methanol solvate from the
 rhizome of <i>Astilbe chinensis</i>
;
_journal_coeditor_code           HK2226
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2375
_journal_page_last               o2377
_journal_paper_doi               10.1107/S1600536807015206
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C30 H48 O4, C H4 O'
_chemical_formula_moiety         'C30 H48 O4, C H4 O'
_chemical_formula_sum            'C31 H52 O5'
_chemical_formula_weight         504.73
_chemical_melting_point          508
_chemical_name_systematic
;
2b,24-dihydroxyurs-12-en-27-oic acid methanol 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                 95.487(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.068(3)
_cell_length_b                   7.9037(18)
_cell_length_c                   16.677(4)
_cell_measurement_reflns_used    1996
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      22.79
_cell_measurement_theta_min      2.85
_cell_volume                     1452.2(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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7442
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.9850
_exptl_absorpt_correction_T_min  0.9761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.164
_refine_diff_density_min         -0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         2764
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0617P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1095
_reflns_number_gt                2013
_reflns_number_total             2764
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2226.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_angle_publ_flag' tag value 'es' was replaced with 'yes' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21 '
_cod_database_code               2213403
_cod_database_fobs_code          2213403