Oleana-12(13),15(16)-diene-3α,28-diyl diacetate
Bhattacharyya, Kinkini; Kar, Tanusree; Dutta, Pradeep Kumar; Achari, Basudeb; Bocelli, Gabriele; Righi, Lara; Acta Crystallographica Section C 56 (2000) e60–e61; doi:10.1107/S0108270100000445

data_2010660
_publ_section_title
;
 Oleana-12(13),15(16)-diene-3\a,28-diyl diacetate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e60
_journal_page_last               e61
_journal_paper_doi               10.1107/S0108270100000445
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C34 H52 O4'
_chemical_formula_sum            'C34 H52 O4'
_chemical_formula_weight         524.76
_chemical_melting_point          483.15
_chemical_name_systematic
;
 Oleana-12(13), 15(16)-diene-3\a, 28 diol diacetate
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.645(2)
_cell_length_b                   25.768(2)
_cell_length_c                   7.066(3)
_cell_measurement_reflns_used    49
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40.8
_cell_measurement_theta_min      12.3
_cell_volume                     3030.7(14)
_computing_cell_refinement       'Local Program (Belletti, 1993)'
_computing_data_collection       'Local Program (Belletti, 1993)'
_computing_data_reduction        'Local Program (Belletti, 1993)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens AED'
_diffrn_measurement_method       \w-\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_sigmaI/netI    .0132
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3292
_diffrn_reflns_theta_max         70.01
_diffrn_reflns_theta_min         3.16
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .568
_exptl_absorpt_correction_T_max  .97
_exptl_absorpt_correction_T_min  .94
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .1
_refine_diff_density_max         .191
_refine_diff_density_min         -.207
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -.4(4)
_refine_ls_extinction_coef       .0057(6)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.123
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         3292
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_restrained_S_obs      1.162
_refine_ls_R_factor_all          .0502
_refine_ls_R_factor_gt           .0463
_refine_ls_shift/esd_mean        .000
_refine_ls_shift/su_max          -.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1016P)^2^+0.1981P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1410
_refine_ls_wR_factor_ref         .1367
_reflns_number_gt                2929
_reflns_number_total             3292
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            qa0202.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '210\%' was changed to '483.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '210\%' was changed to '483.15' - it
was converted from degrees Celsius(C) to
Kelvins(K).

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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 'calc w =
1/[\s^2^(Fo^2^)+(0.1016P)^2^+0.1981P] where P = (Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.1016P)^2^+0.1981P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2010660