(20<i>S</i>)-2α,3β,12β-Trihydroxydammar-24-ene 20-<i>O</i>-β-<small>D</small>-glucopyranoside (Gynosaponin TN1) as the 2.5-methanol solvate
Valentina Razmovski-Naumovski; Rujee K. Duke; Peter Turner; Colin C. Duke; Acta Crystallographica Section E 61 (2005) o1239–o1241; doi:10.1107/S1600536805009773

data_2205632
_publ_section_title
;
 (20<i>S</i>)-2\a,3\b,12\b-Trihydroxydammar-24-ene
 20-<i>O</i>-\b-<small>D</small>-glucopyranoside (Gynosaponin TN1) as
 the 2.5-methanol solvate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1239
_journal_page_last               o1241
_journal_paper_doi               10.1107/S1600536805009773
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C36 H62 O9 , 2.5C1 H4 O1'
_chemical_formula_moiety         'C36 H62 O9 , 2.5C1 H4 O1'
_chemical_formula_sum            'C38.5 H72 O11.5'
_chemical_formula_weight         718.96
_chemical_name_systematic
;
2\a,3\b,12\b,20S-Trihydroxydammar-24-ene 20-O-\b-D-glucopyranoside
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.4015(16)
_cell_length_b                   23.653(4)
_cell_length_c                   32.204(5)
_cell_measurement_reflns_used    1007
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.117
_cell_measurement_theta_min      2.603
_cell_volume                     7923(2)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT and XPREP (Siemens, 1995)'
_computing_molecular_graphics
;
Xtal3.6 (Hall <i>et al.</i>, 1999), ORTEPII  (Johnson, 1976) and
WinGX (Farrugia,  1999)
;
_computing_publication_material  'Please provide missing details'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            78268
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.07
_diffrn_standards_decay_%        0.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             3160
_exptl_crystal_size_max          0.463
_exptl_crystal_size_mid          0.432
_exptl_crystal_size_min          0.384
_refine_diff_density_max         1.042
_refine_diff_density_min         -0.380
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.380
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     936
_refine_ls_number_reflns         10572
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.382
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.08P)^2^+P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1525
_refine_ls_wR_factor_ref         0.1583
_reflns_number_gt                9296
_reflns_number_total             10572
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ac6165.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C38.50 H72 O11.50'
_cod_database_code               2205632
_cod_database_fobs_code          2205632