A kaurane derivative isolated from <i>Alisma orientale</i>
Kentaro Yamaguchi; Yoshiteru Ida; Yohko Satoh; Yoshijiroh Nakajima; Junzo Shoji; Acta Crystallographica Section C 50 (1994) 738–740; doi:10.1107/S010827019301220X

data_2009682
_publ_contact_author
;
     Dr. Kentaro Yamaguchi
     School of Pharmaceutical Sciences
     Showa University
     1-5-8 Hatanodai, Shinagawa-ku
     Tokyo 142, Japan
;
_publ_section_title
;
 A kaurane derivative isolated from <i>Alisma orientale</i>
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              738
_journal_page_last               740
_journal_paper_doi               10.1107/S010827019301220X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_structural     'C20 H30 O2'
_chemical_formula_sum            'C20 H30 O2'
_chemical_formula_weight         302.46
_chemical_name_systematic
;
16(R)-(-)-kaura-2,12-dione
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_type_scat_source
'International Tables for X-ray Crystallography (1974, Vol. IV)'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.2520(10)
_cell_length_b                   19.4350(10)
_cell_length_c                   7.8800(10)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    297
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      29.0
_cell_volume                     1723.2(3)
_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_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1557
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.531
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_description       prism
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.70
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     318
_refine_ls_number_reflns         1029
_refine_ls_R_factor_obs          0.061
_refine_ls_shift/esd_max         0.14
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.02F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.060
_reflns_number_observed          1029
_reflns_number_total             1502
_reflns_observed_criterion       >3\s(F)
_cod_data_source_file            as1084.cif
_cod_data_source_block           929IDA
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-18

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(F) +
0.02F^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) + 0.02F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1723.4(4)
_cod_database_code               2009682