Roburic acid, a triterpene 3,4-seco acid
Jong, T.-T.; Chen, C.-T.; Acta Crystallographica Section C 50 (1994) 1326–1328; doi:10.1107/S0108270193013228

data_2009949
_publ_section_title
;
 Roburic acid, a triterpene 3,4-seco acid
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1326
_journal_page_last               1328
_journal_paper_doi               10.1107/S0108270193013228
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C30 H48 O2'
_chemical_formula_weight         440.7
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.554(2)
_cell_length_b                   13.523(2)
_cell_length_c                   25.524(4)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    293
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1.5
_cell_volume                     2607.3(9)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3427
_diffrn_reflns_theta_max         25
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.18
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.40
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     296
_refine_ls_number_reflns         2747?
_refine_ls_R_factor_obs          0.0469
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [\s^2^(F) + 0.001F^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0596
_reflns_number_observed          2747
_reflns_number_total             3392
_reflns_observed_criterion       F>4.0\s(F)
_cod_data_source_file            ha1063.cif
_cod_data_source_block           ha1063_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = [\s^2^(F) + 0.001F^2^]^-1^'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = [\s^2^(F) +
0.001F^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        2607.2(9)
_cod_database_code               2009949