Rhoiptelenyl Acetate, a New Pentacyclic Triterpenoid from <i>Ficus thunbergii</i>
Kiyotani, T.; Kitajima, J.; Tanaka, Y.; Ageta, H.; Acta Crystallographica Section C 52 (1996) 2024–2026; doi:10.1107/S0108270196001588

data_2005259
_publ_section_title
;
 Rhoiptelenyl Acetate, a New Pentacyclic Triterpenoid from <i>Ficus
 thunbergii</i>
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2024
_journal_page_last               2026
_journal_paper_doi               10.1107/S0108270196001588
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C32 H52 O2'
_chemical_formula_weight         468.76
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90.92(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.032(1)
_cell_length_b                   7.742(1)
_cell_length_c                   15.148(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      18
_cell_measurement_theta_min      10
_cell_volume                     1410.9(2)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1992)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  MolEN
_computing_structure_refinement  MolEN
_computing_structure_solution    'SIR88 (Burla et al., 1989)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4 EXPRESS'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3224
_diffrn_reflns_theta_max         26.3
_diffrn_standards_decay_%        0.9
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.06
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.955
_exptl_absorpt_correction_type   'empirical, \y scan'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.1
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.07
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.38
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     462
_refine_ls_number_reflns         1644
_refine_ls_R_factor_obs          0.056
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w =                   4F~o~^2^/[\s^2^(I)+(0.04F~o~^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.049
_reflns_number_observed          1644
_reflns_number_total             3074
_reflns_observed_criterion       I>1.0\s(I)
_cod_data_source_file            ka1168.cif
_cod_data_source_block           ka1168a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w =
4F~o~^2^/[\s^2^(I)+(0.04F~o~^2^)^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4F~o~^2^/[\s^2^(I)+(0.04F~o~^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2005259