Information card for entry 1544175

Structure parameters

• Common name: DS-1
• Chemical name: miltiolactone A
• Formula: C19 H22 O4
• Calculated formula: C19 H22 O4
• SMILES: C12CCC(C)(C)c3ccc(c(c13)C(=O)O2)/C=C(\C(=O)O)C(C)C
• Title of publication: Bioactive norditerpenoids and neolignans from the roots of salvia miltiorrhiza.
• Authors of publication: Li, Ling-Zhi; Liang, Xiao; Sun, Xue; Qi, Xiao-Li; Wang, Jian; Zhao, Qing-Chun; Song, Shao-Jiang
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 42
• Pages of publication: 10050 - 10057
• a: 8.424 ± 0.005 Å
• b: 9.093 ± 0.007 Å
• c: 12.323 ± 0.007 Å
• α: 71.63 ± 0.02°
• β: 89.35 ± 0.02°
• γ: 74.44 ± 0.03°
• Cell volume: 860.2 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0641
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1268
• Weighted residual factors for all reflections included in the refinement: 0.1355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No