Glucokinase-Activating Sesquinlignans from the Rhizomes of Acorus tatarinowii Schott
Gang Ni; Zhu-Fang Shen; Yang Lu; Ying-Hong Wang; Yan-Bo Tang; Ruo-Yun Chen; Zhi-You Hao; De-Quan Yu; Journal of Organic Chemistry 76 (2011) 2056–2061; doi:10.1021/jo1022712

data_4026157
_publ_section_title
;
 Glucokinase-Activating Sesquinlignans from the Rhizomes of Acorus
 tatarinowii Schott
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2056
_journal_page_last               2061
_journal_paper_doi               10.1021/jo1022712
_journal_volume                  76
_journal_year                    2011
_chemical_absolute_configuration unknown
_chemical_formula_moiety         'C35 H46 O9'
_chemical_formula_sum            'C35 H46 O9'
_chemical_formula_weight         610.72
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.91(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.792(1)
_cell_length_b                   15.306(1)
_cell_length_c                   24.545(2)
_cell_measurement_reflns_used    4470
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      70.48
_cell_measurement_theta_min      3.41
_cell_volume                     3279.0(6)
_computing_cell_refinement       'SCALE(Otwinowski & Minor,1996)'
_computing_data_collection       'DENZO(Otwinowski & Minor,1996)'
_computing_data_reduction        'SCALE(Otwinowski & Minor,1996)'
_computing_molecular_graphics    'ORTEPII(Johnson,1976) and PLUTON(Spek,1990)'
_computing_publication_material  'SHELXL97(Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'MicroMax 002+'
_diffrn_measurement_method       '\f  \k'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            20863
_diffrn_reflns_theta_full        70.48
_diffrn_reflns_theta_max         70.48
_diffrn_reflns_theta_min         3.41
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       0.00104(5)
_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   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5979
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1220
_refine_ls_R_factor_gt           0.0938
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0010P)^2^+5.0248P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1354
_refine_ls_wR_factor_ref         0.1490
_reflns_number_gt                4470
_reflns_number_total             5979
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo1022712_si_003.cif
_cod_data_source_block           a
_cod_original_cell_volume        3279.0(5)
_cod_database_code               4026157