Information card for entry 2207338

Structure parameters

• Common name: tanshinone I
• Chemical name: 1,6-Dimethylphenanthro[1,2-b]furan-10,11-dione
• Formula: C18 H12 O3
• Calculated formula: C18 H12 O3
• SMILES: Cc1cccc2c1ccc1c2C(=O)C(=O)c2c1occ2C
• Title of publication: 1,6-Dimethylphenanthro[1,2-<i>b</i>]furan-10,11-dione
• Authors of publication: Zhang, Lei; Wang, Jing-Kang; Qu, Yi; Nie, Qiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o3582 - o3583
• a: 7.0989 ± 0.0014 Å
• b: 7.9539 ± 0.0016 Å
• c: 12.162 ± 0.002 Å
• α: 90.79 ± 0.03°
• β: 105.76 ± 0.03°
• γ: 99.65 ± 0.03°
• Cell volume: 650.3 ± 0.2 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: 0.0612
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1394
• Weighted residual factors for all reflections included in the refinement: 0.1568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes