3-Oxo-18α-olean-28,13β-olide
Santos, R. C.; Pinto, R. M. A.; Matos Beja, A.; Salvador, J. A. R.; Paixão, J. A.; Acta Crystallographica Section E 66 (2010) o2139–o2140; doi:10.1107/S160053681002903X

data_2227055
_publ_section_title
;
 3-Oxo-18\a-olean-28,13\b-olide
;
_journal_coeditor_code           RK2222
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2139
_journal_page_last               o2140
_journal_paper_doi               10.1107/S160053681002903X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C30 H46 O3'
_chemical_formula_moiety         'C30 H46 O3'
_chemical_formula_sum            'C30 H46 O3'
_chemical_formula_weight         454.67
_chemical_melting_point          583
_chemical_name_systematic
;
3-Oxo-18\a-olean-28,13\b-olide
;
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.644(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.7789(3)
_cell_length_b                   12.3122(6)
_cell_length_c                   15.4524(7)
_cell_measurement_reflns_used    4019
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      21.5327
_cell_measurement_theta_min      3.1166
_cell_volume                     1271.48(10)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2006)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2006)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2006)'
_computing_molecular_graphics    '<i>PLATON</i>   (Spek, 2009)'
_computing_publication_material  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type
'Bruker APEXII CCD area-detector diffractometer'
_diffrn_measurement_method       '\f- and \w-scans'
_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  0.0570
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16467
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.81
_diffrn_reflns_theta_min         3.31
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.74552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.141
_refine_diff_density_min         -0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         2536
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0423
_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^)+(0.0386P)^2^+0.2321P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0995
_reflns_number_gt                1805
_reflns_number_total             2536
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2222.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2227055
_cod_database_fobs_code          2227055