Synthetic access toward the diverse ginsenosides
Yu, Jun; Sun, Jiansong; Niu, Yiming; Li, Rongyao; Liao, Jinxi; Zhang, Fuyi; Yu, Biao; Chemical Science 4 (2013) 3899–; doi:10.1039/c3sc51479j

data_1514536
_publ_section_title
;
 Synthetic access toward the diverse ginsenosides
;
_journal_issue                   10
_journal_name_full               'Chemical Science'
_journal_page_first              3899
_journal_paper_doi               10.1039/c3sc51479j
_journal_volume                  4
_journal_year                    2013
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C36 H58 O7, C2 H4 O2'
_chemical_formula_sum            'C38 H62 O9'
_chemical_formula_weight         662.88
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.65(3)
_cell_angle_beta                 80.46(3)
_cell_angle_gamma                70.65(3)
_cell_formula_units_Z            1
_cell_length_a                   8.7254(17)
_cell_length_b                   9.5176(19)
_cell_length_c                   12.415(3)
_cell_measurement_reflns_used    2958
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      67.51
_cell_measurement_theta_min      3.61
_cell_volume                     958.0(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.749
_diffrn_measured_fraction_theta_max 0.749
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0153
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4282
_diffrn_reflns_theta_full        67.51
_diffrn_reflns_theta_max         67.51
_diffrn_reflns_theta_min         3.61
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_T_max  0.9323
_exptl_absorpt_correction_T_min  0.8603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             362
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.5(3)
_refine_ls_extinction_coef       0.0108(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         2958
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0480
_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^)+(0.1018P)^2^+0.1460P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1401
_refine_ls_wR_factor_ref         0.1413
_reflns_number_gt                2899
_reflns_number_total             2958
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3sc51479j.txt
_cod_data_source_block           018
_cod_original_cell_volume        958.0(3)
_cod_database_code               1514536