3β,11α-Dihydroxy-12-ursen-3-yl palmitate
Yuan, Yong-Liang; Bai, Su-Ping; Liang, Hui-Juan; Ye, Dan-Dan; Acta Crystallographica Section E 67 (2011) o3355–; doi:10.1107/S1600536811047106

data_2232614
_publ_section_title
;
 3\b,11\a-Dihydroxy-12-ursen-3-yl palmitate
;
_journal_coeditor_code           BX2380
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3355
_journal_paper_doi               10.1107/S1600536811047106
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C46 H80 O3'
_chemical_formula_moiety         'C46 H80 O3'
_chemical_formula_sum            'C46 H80 O3'
_chemical_formula_weight         681.10
_chemical_name_systematic
;
3\b,11\a-Dihydroxy-12-ursen-3-yl palmitate
;
_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                 98.925(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.389(2)
_cell_length_b                   15.714(3)
_cell_length_c                   11.766(2)
_cell_measurement_reflns_used    7345
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.4756
_cell_measurement_theta_min      3.0024
_cell_volume                     2080.2(6)
_computing_cell_refinement       'CrystalClear (Rigaku, 2008)'
_computing_data_collection       'CrystalClear (Rigaku, 2008)'
_computing_data_reduction        'CrystalClear (Rigaku, 2008)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Rigaku AFC10/Saturn724+'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16995
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.13
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         4832
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0429
_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^)+(0.0286P)^2^+0.8600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.0979
_reflns_number_gt                4397
_reflns_number_total             4832
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bx2380.cif
_cod_data_source_block           I
_cod_original_cell_volume        2080.3(7)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2232614
_cod_database_fobs_code          2232614