(1<i>S</i>*,2<i>R</i>*,4a<i>S</i>*,6a<i>S</i>*,6b<i>R</i>*,10<i>S</i>*,12a<i>R</i>*,14a<i>S</i>*)-10-Hydroxy-1,2,6a,6b,9,9,12a-heptamethylperhydropicene-4a,14a-carbolactone
Ou-yang, Dan-Wei; Gao, Jian-Ping; Li, Qing-Shan; Guo, Jian-Ping; Acta Crystallographica Section E 65 (2009) o753–; doi:10.1107/S1600536809008253

data_2221266
_publ_section_title
(1<i>S</i>*,2<i>R</i>*,4a<i>S</i>*,6a<i>S</i>*,6b<i>R</i>*,10<i>S</i>*,12a<i>R</i>*,14a<i>S</i>*)-10-Hydroxy-1,2,6a,6b,9,9,12a-heptamethylperhydropicene-4a,14a-carbolactone
_journal_coeditor_code           BI2335
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o753
_journal_paper_doi               10.1107/S1600536809008253
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C30 H48 O3'
_chemical_formula_moiety         'C30 H48 O3'
_chemical_formula_sum            'C30 H48 O3'
_chemical_formula_weight         456.68
_chemical_melting_point          519
_chemical_name_common            3-hydroxyurs-28,13-olide
_chemical_name_systematic
;
(1<i>S</i>*,2<i>R</i>*,4a<i>S</i>*,6a<i>S</i>*,6b<i>R</i>*,10<i>S</i>*,
12a<i>R</i>*,14a<i>S</i>*)-10-Hydroxy-1,2,6a,6b,9,9,12a-
heptamethylperhydropicene-4a,14a-carbolactone
;
_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_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                 90.520(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.156(3)
_cell_length_b                   12.005(5)
_cell_length_c                   13.475(5)
_cell_measurement_reflns_used    2717
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.182
_cell_measurement_theta_min      2.272
_cell_volume                     1319.3(9)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \w
_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  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0583
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5150
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.51
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         2428
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0515
_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^)+(0.0816P)^2^+0.1773P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1306
_refine_ls_wR_factor_ref         0.1418
_reflns_number_gt                2052
_reflns_number_total             2428
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2335.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2221266
_cod_database_fobs_code          2221266