Information card for entry 2209954

Structure parameters

• Common name: danshenol A
• Chemical name: 10-Acetonyl-10-hydroxy-1,6-dimethyl-1,2,10,11- tetrahydrophenanthro[1,2-b]furan-11-one
• Formula: C21 H20 O4
• Calculated formula: C21 H20 O4
• SMILES: O1C2=C(C(=O)[C@@](O)(c3c2ccc2c(cccc32)C)CC(=O)C)[C@H](C1)C
• Title of publication: 10-Acetonyl-10-hydroxy-1,6-dimethyl-1,2,10,11-tetrahydrophenanthro[1,2-<i>b</i>]furan-11-one
• Authors of publication: Ying Chang; Gang Xu; Qin-Shi Zhao; Yang Lu; Qi-Tai Zheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3235 - o3236
• a: 7.518 ± 0.0015 Å
• b: 6.715 ± 0.0013 Å
• c: 17.161 ± 0.003 Å
• α: 90°
• β: 102.75 ± 0.03°
• γ: 90°
• Cell volume: 845 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0661
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1766
• Weighted residual factors for all reflections included in the refinement: 0.1789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes