(3<i>R</i>,6<i>R</i>,12<i>R</i>,20<i>S</i>,24<i>R</i>)-20,24-Epoxydammarane-3,6,12,25-tetraol
Zhang, Lei; Guo, Huan-Mei; Li, Wen-Juan; Gao, Yi-Jun; Meng, Qing-Guo; Acta Crystallographica Section E 67 (2011) o846–; doi:10.1107/S1600536811008609

data_2229745
_publ_section_title
;
 (3<i>R</i>,6<i>R</i>,12<i>R</i>,20<i>S</i>,24<i>R</i>)-20,24-Epoxydammarane-3,6,12,25-tetraol
;
_journal_coeditor_code           LH5198
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o846
_journal_paper_doi               10.1107/S1600536811008609
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C30 H52 O5'
_chemical_formula_moiety         'C30 H52 O5'
_chemical_formula_sum            'C30 H52 O5'
_chemical_formula_weight         492.72
_chemical_name_systematic
;
(3<i>R</i>,6<i>R</i>,12<i>R</i>,20<i>S</i>,24<i>R</i>)-20,24-Epoxydammarane-
3,6,12,25-tetraol
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7918(6)
_cell_length_b                   13.7842(7)
_cell_length_c                   16.0902(8)
_cell_measurement_reflns_used    8789
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.012
_cell_measurement_theta_min      2.172
_cell_volume                     2837.1(2)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0139
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16320
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         3141
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0809P)^2^+0.2644P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1134
_reflns_number_gt                2911
_reflns_number_total             3141
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5198.cif
_cod_data_source_block           I
_cod_database_code               2229745
_cod_database_fobs_code          2229745