3β-Taraxerol from <i>Bridelia micrantha</i>
Kouam, Simeon F.; Flörke, Ulrich; Krohn, Karsten; Akhtar, M. Nadeem; Ngadjui, Bonaventure T.; Abegaz, Berhanu M.; Acta Crystallographica Section E 61 (2005) o599–o600; doi:10.1107/S1600536805003934

data_2205213
_publ_section_title
;
 3\b-Taraxerol from <i>Bridelia micrantha</i>
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o599
_journal_page_last               o600
_journal_paper_doi               10.1107/S1600536805003934
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C30 H50 O'
_chemical_formula_moiety         'C30 H50 O'
_chemical_formula_sum            'C30 H50 O'
_chemical_formula_weight         426.70
_chemical_name_systematic
;
3\b-Taraxerol
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.810(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4048(11)
_cell_length_b                   6.1275(4)
_cell_length_c                   30.239(2)
_cell_measurement_reflns_used    1966
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      20.60
_cell_measurement_theta_min      2.70
_cell_volume                     2475.0(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2002)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_av_sigmaI/netI    0.0582
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            15848
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         0.68
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  400
_diffrn_standards_number         2014
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3105
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0519
_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^)+(0.0419P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1097
_reflns_number_gt                2506
_reflns_number_total             3355
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6599.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2205213
_cod_database_fobs_code          2205213