3α-Hydroxytirucalla-8,24-dien-21-oic acid
Yousuf, S.; Kamdem, R. S. T.; Ngadjui, B. T.; Wafo, P.; Fun, Hoong-Kun; Acta Crystallographica Section E 67 (2011) o937–o938; doi:10.1107/S1600536811008956

data_2229670
_publ_section_title
;
 3\a-Hydroxytirucalla-8,24-dien-21-oic acid
;
_journal_coeditor_code           HB5815
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o937
_journal_page_last               o938
_journal_paper_doi               10.1107/S1600536811008956
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C30 H48 O3'
_chemical_formula_moiety         'C30 H48 O3'
_chemical_formula_sum            'C30 H48 O3'
_chemical_formula_weight         456.68
_chemical_name_common            'Epielemadienolic acid'
_chemical_name_systematic
;
3\a-Hydroxytirucalla-8,24-dien-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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   11.2794(2)
_cell_length_b                   11.2794(2)
_cell_length_c                   36.6986(6)
_cell_measurement_reflns_used    16991
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.84
_cell_measurement_theta_min      3.61
_cell_volume                     4043.45(12)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART APEXII DUO CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            29022
_diffrn_reflns_theta_full        71.84
_diffrn_reflns_theta_max         71.84
_diffrn_reflns_theta_min         3.61
_exptl_absorpt_coefficient_mu    0.540
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.145
_refine_ls_abs_structure_details 'Flack (1983), 2099 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.35(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         5154
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0607P)^2^+1.1875P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1035
_reflns_number_gt                5062
_reflns_number_total             5154
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5815.cif
_cod_data_source_block           I
_cod_database_code               2229670
_cod_database_fobs_code          2229670