Absolute stereostructure of 13,17-epoxyalisol B 23-acetate isolated from <i>Alisma orientale</i>
Kentaro Yamaguchi; Yoshiteru Ida; Yoshijiroh Nakajima; Yohko Satoh; Junzo Shoji; Acta Crystallographica Section C 50 (1994) 736–738; doi:10.1107/S0108270193012193

data_2009681
_publ_contact_author
;
     Dr. Kentaro Yamaguchi
     School of Pharmaceutical Sciences
     Showa University
     1-5-8 Hatanodai, Shinagawa-ku
     Tokyo 142, Japan
;
_publ_section_title
;
 Absolute stereostructure of 13,17-epoxyalisol B 23-acetate isolated
 from <i>Alisma orientale</i>
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              736
_journal_page_last               738
_journal_paper_doi               10.1107/S0108270193012193
_journal_volume                  50
_journal_year                    1994
_chemical_formula_structural     'C32 H50 O6'
_chemical_formula_sum            'C32 H50 O6'
_chemical_formula_weight         530.75
_chemical_name_systematic
;
23(S)-acetoxy-11\b-hydroxy-13\b,17\b;24(R),25-dioxido-3-oxo-
protostane
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source
'International Tables for X-ray Crystallography (1974, Vol. IV)'
_cell_angle_alpha                90.0
_cell_angle_beta                 106.220(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   10.5580(10)
_cell_length_b                   20.3510(10)
_cell_length_c                   7.326(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    297
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      28.0
_cell_volume                     1511.5(4)
_computing_cell_refinement       AFD
_computing_data_collection       'AFD (Rigaku Corporation, 1985a)'
_computing_data_reduction        'FASE (Yamaguchi, 1993)'
_computing_molecular_graphics    'ACV (Stardent Computer Inc, 1990)'
_computing_publication_material  'XPACK (Yamaguchi, 1987)'
_computing_structure_refinement  'RCRYSTAN (Rigaku Corporation, 1985b)'
_computing_structure_solution
'SAPI85 (Yao, Zheng, Qian, Han, Gu & Fan, 1985)'
_diffrn_measurement_device       'RIGAKU AFC-5'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.5405
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2586
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_description       prism
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.98
_refine_ls_number_parameters     488
_refine_ls_number_reflns         2149
_refine_ls_R_factor_obs          0.040
_refine_ls_shift/esd_max         0.12
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.007F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.038
_reflns_number_observed          2149
_reflns_number_total             2323
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_cod_data_source_file            as1083.cif
_cod_data_source_block           1117IDA
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(F) +
0.007F^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(F) + 0.007F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1511.3(6)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2009681