Bioactive norditerpenoids and neolignans from the roots of salvia miltiorrhiza.
Li, Ling-Zhi; Liang, Xiao; Sun, Xue; Qi, Xiao-Li; Wang, Jian; Zhao, Qing-Chun; Song, Shao-Jiang; Organic & biomolecular chemistry 14 (2016) 10050–10057; doi:10.1039/c6ob01784c

data_1544175
_publ_section_title
;
 Bioactive norditerpenoids and neolignans from the roots of salvia
 miltiorrhiza.
;
_journal_issue                   42
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              10050
_journal_page_last               10057
_journal_paper_doi               10.1039/c6ob01784c
_journal_volume                  14
_journal_year                    2016
_chemical_compound_source        'Salvia miltiorrhiza Bge.'
_chemical_formula_sum            'C19 H22 O4'
_chemical_formula_weight         314.37
_chemical_melting_point          146
_chemical_name_common            DS-1
_chemical_name_systematic        'miltiolactone A'
_chemical_properties_physical    no
_space_group_IT_number           2
_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
_audit_update_record
;
2015-11-10 deposited with the CCDC.
2016-09-20 downloaded from the CCDC.
;
_cell_angle_alpha                71.63(2)
_cell_angle_beta                 89.35(2)
_cell_angle_gamma                74.44(3)
_cell_formula_units_Z            2
_cell_length_a                   8.424(5)
_cell_length_b                   9.093(7)
_cell_length_c                   12.323(7)
_cell_measurement_temperature    293(2)
_cell_volume                     860.2(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8499
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.9895
_exptl_absorpt_correction_T_min  0.9883
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisma
_exptl_crystal_F_000             336
_exptl_crystal_preparation       no
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.150
_refine_diff_density_rms         0.033
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         3891
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0685P)^2^+0.0491P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1355
_reflns_number_gt                2772
_reflns_number_total             3891
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ob01784c2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments          'Adding full bibliography for 1544175.cif.'
_cod_original_cell_volume        860.1(9)
_cod_original_sg_symbol_H-M      P1
_cod_original_formula_moiety     314
_cod_database_code               1544175