A rearranged labdane diterpene glycoside
Ying Zhu; Cai-Xia Yang; Zhong-Jian Jia; Acta Crystallographica Section E 62 (2006) o762–o764; doi:10.1107/S1600536806002418

data_2207996
_publ_section_title
;
 A rearranged labdane diterpene glycoside
;
_journal_coeditor_code           CF6490
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o762
_journal_page_last               o764
_journal_paper_doi               10.1107/S1600536806002418
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C28 H46 O6'
_chemical_formula_moiety         'C28 H46 O6'
_chemical_formula_sum            'C28 H46 O6'
_chemical_formula_weight         478.65
_chemical_melting_point          420
_chemical_name_common
;
13(R)-9\b-methyl-1(10),14-diene-friedlabda-13-O-\a-L-2'-
acetylrhamonopyanoside
;
_chemical_name_systematic
;
3-methyl-5-(1,2,5,5-tetramethyl-1,2,3,4,4a,5,6,7-octahydronaphthyl)pent-
1-en-3-yl 2-O-acetylrhamnopyanoside
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 102.140(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.542(2)
_cell_length_b                   8.793(2)
_cell_length_c                   14.095(2)
_cell_measurement_reflns_used    42
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.25
_cell_measurement_theta_min      2.72
_cell_volume                     1398.5(4)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        'SHELXTL (Sheldrick, 1994'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3583
_diffrn_reflns_theta_full        27.09
_diffrn_reflns_theta_max         27.09
_diffrn_reflns_theta_min         1.48
_diffrn_standards_decay_%        2.99
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.122
_refine_diff_density_min         -0.126
_refine_ls_extinction_coef       0.0125(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.813
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         3289
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.813
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0376
_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^)+(0.04P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0822
_reflns_number_gt                1841
_reflns_number_total             3289
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6490.cif
_cod_data_source_block           I
_cod_original_cell_volume        1398.6(4)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2207996
_cod_database_fobs_code          2207996