Alisol C 23-acetate from the rhizome of <i>Alisma orientale</i>
Zhan, Zha-Jun; Bian, Hong-Ling; Shan, Wei-Guang; Acta Crystallographica Section E 64 (2008) o2231–; doi:10.1107/S1600536808032959

data_2219900
_publ_section_title
;
 Alisol C 23-acetate from the rhizome of <i>Alisma orientale</i>
;
_journal_coeditor_code           IS2332
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2231
_journal_paper_doi               10.1107/S1600536808032959
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C32 H48 O6'
_chemical_formula_moiety         'C32 H48 O6'
_chemical_formula_sum            'C32 H48 O6'
_chemical_formula_weight         528.73
_chemical_name_common
;
Alisol C 23-acetate
;
_chemical_name_systematic
;
11\b-hydroxy-24,25-epoxy-3,16-oxo-protost-13(17)-en-23-yl acetate
;
_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'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   7.6879(3)
_cell_length_b                   14.6555(6)
_cell_length_c                   26.9557(10)
_cell_measurement_reflns_used    17721
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     3037.1(2)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku/MSC, 2004)'
_computing_data_collection       'PROCESS-AUTO (Rigaku/MSC, 2004)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            28664
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>ABSCOR</i>; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1152.00
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.16
_refine_ls_extinction_coef       0.0061(2)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     345
_refine_ls_number_reflns         3894
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0030P)^2^+1.21P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0745
_reflns_number_gt                2600
_reflns_number_total             3894
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            is2332.cif
_cod_data_source_block           I
_cod_database_code               2219900
_cod_database_fobs_code          2219900