Triterpenoide. VII. Über die Struktur von neuen 2-oxa- und 1,2-seco-Derivaten des Olenanolsäuremethylesters
Gzella, A.; Wrzeciono, U.; Zaprutko, L.; Acta Crystallographica Section C 51 (1995) 908–912; doi:10.1107/S010827019400973X

data_2003505
_publ_section_title
;
 Triterpenoide. VII. \"Uber die Struktur von neuen 2-oxa- und
 1,2-seco-Derivaten des Olenanols\"auremethylesters
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              908
_journal_page_last               912
_journal_paper_doi               10.1107/S010827019400973X
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'Kristallisation (CH~3~OH)'
_chemical_formula_sum            'C31 H44 O7'
_chemical_formula_weight         528.68
_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           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                90.
_cell_angle_beta                 97.95(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   7.491(1)
_cell_length_b                   12.188(2)
_cell_length_c                   15.744(3)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293
_cell_measurement_theta_max      15
_cell_measurement_theta_min      11
_cell_volume                     1423.6(4)
_diffrn_measurement_device       'Syntex P2~1~'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2282
_diffrn_reflns_theta_max         57.5
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            farblos
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_description       prismen
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.19
_refine_ls_extinction_coef       'x = 0.673(1)'
_refine_ls_extinction_method     "F~c~' = F~c~(1 - 0.0001xF~c~/sin\q)"
_refine_ls_goodness_of_fit_obs   5.2148
_refine_ls_hydrogen_treatment    'noref ausser O(1)-H'
_refine_ls_number_parameters     347
_refine_ls_number_reflns         1899
_refine_ls_R_factor_obs          0.044
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.050
_reflns_number_observed          1899
_reflns_number_total             2032
_reflns_observed_criterion       I>=1.96\s(I)
_cod_data_source_file            se1056.cif
_cod_data_source_block           se1056a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' 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)'.

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               2003505