Cytotoxic 3,4-seco-cycloartane triterpenes from Gardenia sootepensis.
Nuanyai, Thanesuan; Sappapan, Reungrit; Teerawatananond, Thapong; Muangsin, Nongnuj; Pudhom, Khanitha; Journal of natural products 72 (2009) 1161–1164; doi:10.1021/np900156k

data_1503692
_publ_section_title
;
 Cytotoxic 3,4-seco-cycloartane triterpenes from Gardenia sootepensis.
;
_journal_issue                   6
_journal_name_full               'Journal of natural products'
_journal_page_first              1161
_journal_page_last               1164
_journal_paper_doi               10.1021/np900156k
_journal_volume                  72
_journal_year                    2009
_chemical_formula_sum            'C31 H46 O5'
_chemical_formula_weight         498.68
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2009-03-12 # Formatted by publCIF
;
_cell_angle_alpha                81.7620(10)
_cell_angle_beta                 82.9370(10)
_cell_angle_gamma                65.0020(10)
_cell_formula_units_Z            1
_cell_length_a                   7.3556(2)
_cell_length_b                   7.4296(2)
_cell_length_c                   14.2899(4)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.46
_cell_measurement_theta_min      1.44
_cell_volume                     698.77(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7425
_diffrn_reflns_theta_full        25.46
_diffrn_reflns_theta_max         25.46
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.9807
_exptl_absorpt_correction_T_min  0.9693
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             272
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.3(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         4618
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.201
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0876P)^2^+0.1036P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1288
_reflns_number_gt                4226
_reflns_number_total             4618
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            np900156k_si_002.cif
_cod_data_source_block           520145_0m
_cod_database_code               1503692