(3<i>R</i>,6<i>R</i>,12<i>R</i>,20<i>S</i>,24<i>S</i>)-20,24-Epoxydammarane-3,6,12,25-tetraol dihydrate
Meng, Qing-Guo; Liu, Lian-Dong; Guo, Huan-Mei; Bi, Yi; Wang, Liang; Acta Crystallographica Section E 66 (2010) o3210–; doi:10.1107/S1600536810046362

data_2228458
_publ_section_title
;
 (3<i>R</i>,6<i>R</i>,12<i>R</i>,20<i>S</i>,24<i>S</i>)-20,24-Epoxydammarane-3,6,12,25-tetraol
 dihydrate
;
_journal_coeditor_code           LH5154
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3210
_journal_paper_doi               10.1107/S1600536810046362
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C30 H52 O5, 2H2 O'
_chemical_formula_moiety         'C30 H52 O5, 2(H2 O)'
_chemical_formula_sum            'C30 H56 O7'
_chemical_formula_weight         528.75
_chemical_name_systematic
;
(3<i>R</i>,6<i>R</i>,12<i>R</i>,20<i>S</i>,24<i>S</i>)-
20,24-Epoxydammarane-3,6,12,25-tetraol dihydrate
;
_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                   11.4575(15)
_cell_length_b                   15.457(2)
_cell_length_c                   16.726(2)
_cell_measurement_reflns_used    5972
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.976
_cell_measurement_theta_min      2.435
_cell_volume                     2962.2(7)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            15595
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.184
_refine_diff_density_min         -0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         3095
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0592P)^2^+0.5608P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1080
_reflns_number_gt                2768
_reflns_number_total             3095
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5154.cif
_cod_data_source_block           I
_cod_database_code               2228458
_cod_database_fobs_code          2228458