3α-Hydroxytirucalla-7,24-dien-21-oic acid: a triterpene from <i>Protium crenatum</i> Sandwith
Mora, Asiloé J.; Delgado, Gerzon; Delgado, Graciela Díaz de; Usubillaga, Alfredo; Khouri, Nancy; Bahsas, Ali; Acta Crystallographica Section C 57 (2001) 638–640; doi:10.1107/S0108270101003316

data_2011949
_publ_section_title
;
 3\a-Hydroxytirucalla-7,24-dien-21-oic acid: a triterpene from
 <i>Protium crenatum</i> Sandwith
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              638
_journal_page_last               640
_journal_paper_doi               10.1107/S0108270101003316
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C30 H48 O3'
_chemical_formula_sum            'C30 H48 O3'
_chemical_formula_weight         456.68
_chemical_name_systematic
;
3\a-hydroxytirucalla-7,24-diene-21-oic acid
;
_space_group_IT_number           152
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   11.3717(6)
_cell_length_b                   11.3717(6)
_cell_length_c                   36.739(3)
_cell_measurement_reflns_used    3464
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      50.7
_cell_measurement_theta_min      3.0
_cell_volume                     4114.4(5)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1998)'
_computing_publication_material  'PLATON (Spek, 2000) and SHELXL97'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .088
_diffrn_reflns_av_sigmaI/netI    .055
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            22258
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    .069
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .3
_refine_diff_density_max         .20
_refine_diff_density_min         -.16
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .901
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         2915
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .901
_refine_ls_R_factor_all          .101
_refine_ls_R_factor_gt           .049
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0844P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .140
_reflns_number_gt                1621
_reflns_number_total             2915
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            da1159.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0844P)^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^)+(0.0844P)^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        4114.4(4)
_cod_original_sg_symbol_H-M      'P 31 21'
_cod_database_code               2011949