Information card for entry 2206903

Structure parameters

• Common name: cryptotanshinone
• Chemical name: 1,6,6-Trimethyl-1,2,6,7,8,9-hexahydrophenanthro[1,2-b]furan-10,11-dione
• Formula: C19 H20 O3
• Calculated formula: C19 H20 O3
• SMILES: C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C
• Title of publication: 1,6,6-Trimethyl-1,2,6,7,8,9-hexahydrophenanthro[1,2-<i>b</i>]furan-10,11-dione
• Authors of publication: Zhang, Lei; Wang, Jingkang; Qu, Yi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3127 - o3128
• a: 14.458 ± 0.003 Å
• b: 21.356 ± 0.004 Å
• c: 9.874 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3048.7 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0761
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1315
• Goodness-of-fit parameter for all reflections included in the refinement: 0.906
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No