Eremophilane-type sesquiterpene derivatives from the roots of Ligularia lapathifolia.
Fei, Dong-Qing; Li, Shi-Gang; Liu, Chun-Mei; Wu, Gang; Gao, Kun; Journal of natural products 70 (2007) 241–245; doi:10.1021/np060304k

data_1505218
_publ_section_title
;
 Eremophilane-type sesquiterpene derivatives from the roots of Ligularia
 lapathifolia.
;
_journal_issue                   2
_journal_name_full               'Journal of natural products'
_journal_page_first              241
_journal_page_last               245
_journal_paper_doi               10.1021/np060304k
_journal_volume                  70
_journal_year                    2007
_chemical_formula_sum            'C15 H16 O5'
_chemical_formula_weight         276.28
_space_group_IT_number           4
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.390(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.340(2)
_cell_length_b                   9.715(3)
_cell_length_c                   9.555(3)
_cell_measurement_temperature    294(2)
_cell_volume                     672.2(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3736
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  0.9748
_exptl_absorpt_correction_T_min  0.9543
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.138
_refine_diff_density_rms         0.031
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.9(10)
_refine_ls_extinction_coef       0.054(10)
_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   0.938
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2421
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0350
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1139
_reflns_number_gt                2253
_reflns_number_total             2421
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            np060304ksi20060630_032454.cif
_cod_data_source_block           p21
_cod_original_cell_volume        672.3(4)
_cod_database_code               1505218