Dimethyl oleana-13(18),15(16)-diene-3β,28-diacetate
Bhattacharyya, Kinkini; Kar, Tanusree; Dutta, Pradeep Kumar; Bocelli, Gabriele; Righi, Lara; Acta Crystallographica Section C 55 (1999) 992–994; doi:10.1107/S0108270199002255

data_2008533
_publ_section_title
;
 Dimethyl oleana-13(18),15(16)-diene-3\b,28-diacetate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              992
_journal_page_last               994
_journal_paper_doi               10.1107/S0108270199002255
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C34 H52 O4'
_chemical_formula_sum            'C34 H52 O4'
_chemical_formula_weight         524.79
_chemical_melting_point          475.15
_chemical_name_systematic
;
 Oleana-13(18), 15(16)-diene-3\b, 28-diol diacetate
;
_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'
_audit_creation_method           SHELXL-93
_cell_angle_alpha                90.00
_cell_angle_beta                 103.05(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.835(2)
_cell_length_b                   7.157(3)
_cell_length_c                   14.971(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8
_cell_measurement_theta_min      11.9
_cell_volume                     1548.5(8)
_computing_cell_refinement       'local program'
_computing_data_collection       'local program (Belletti et al, 1993)'
_computing_data_reduction        'local program'
_computing_molecular_graphics    'ZORTEP (Zsolnai & Huttner, 1994)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens AED four-circle'
_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_R_equivalents  0.0218
_diffrn_reflns_av_sigmaI/netI    0.1704
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3296
_diffrn_reflns_theta_max         70.03
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_type   '\y scans'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Needle
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.14
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   '0.2(5) - not reliably determined'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.822
_refine_ls_goodness_of_fit_obs   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         3165
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.008
_refine_ls_restrained_S_obs      1.050
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_obs          .0539
_refine_ls_shift/esd_max         -0.03
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.076P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1716
_refine_ls_wR_factor_obs         .1247
_reflns_number_observed          1674
_reflns_number_total             3189
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            bm1304.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 '202\%C' was changed to '475.15' - 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 '202\%C' was changed to '475.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

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^)+(0.076P)^2^] 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^)+(0.076P)^2^] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1548.5(7)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2008533
_cod_database_fobs_code          2008533