Furanoeudesmane-B, a new eudesmane sesquiterpenoid from <i>Myoporum bontioides</i>
Wang, Qiguang; Ma, Chunling; Zhai, Jianjun; Acta Crystallographica Section C 56 (2000) e569–e569; doi:10.1107/S0108270100014797

data_2011626
_publ_section_title
;
 Furanoeudesmane-B, a new eudesmane sesquiterpenoid from <i>Myoporum
 bontioides</i>
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e569
_journal_page_last               e569
_journal_paper_doi               10.1107/S0108270100014797
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C22 H30 O5'
_chemical_formula_weight         374.46
_chemical_name_common            'eudesmane sesquiterpenoid'
_chemical_name_systematic
;
 3\b-angloyloxy-4\aacetoxy-5\aH-furanoeudesmane
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8540(10)
_cell_length_b                   12.1220(10)
_cell_length_c                   17.708(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.47
_cell_measurement_theta_min      8.02
_cell_volume                     1900.6(3)
_computing_cell_refinement       'CAD-4 Users Manual'
_computing_data_collection       'CAD-4 Users Manual (Enraf-Nonius, 1985)'
_computing_data_reduction        'Xtal3.4 ADDREF SORTRF (Hall et al., 1995)'
_computing_molecular_graphics    Xtal3.4
_computing_publication_material  'Xtal3.4 BONDLA CIFIO'
_computing_structure_refinement  'Xtal3.4 CRYLSQ'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .048
_diffrn_reflns_av_sigmaI/netI    .0560
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4692
_diffrn_reflns_theta_max         28.72
_diffrn_standards_decay_%        .1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .091
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .2
_refine_diff_density_max         .341
_refine_diff_density_min         -.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.421
_refine_ls_goodness_of_fit_ref   1.421
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     244
_refine_ls_number_reflns         2347
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          .056
_refine_ls_R_factor_gt           .040
_refine_ls_shift/su_max          .011
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1253P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calca
_refine_ls_wR_factor_all         .039
_refine_ls_wR_factor_ref         .039
_reflns_number_gt                2348
_reflns_number_total             2348
_reflns_threshold_expression     'Fsqd > 0'
_cod_data_source_file            qa0410.cif
_cod_data_source_block           I
_cod_database_code               2011626