Information card for entry 2206615

Structure parameters

• Chemical name: 1,2-Dihydro-1,6-dimethylphenanthro[1,2-b]furan-10,11-dione hemihydrate
• Formula: C18 H15 O3.5
• Calculated formula: C18 H15 O3.5
• SMILES: c1ccc(c2ccc3c(c12)C(=O)C(=O)C1=C3OC[C@H]1C)C.O
• Title of publication: 1,2-Dihydro-1,6-dimethylphenanthro[1,2-<i>b</i>]furan-10,11-dione hemihydrate
• Authors of publication: Zhi-Yun Du; Jiang-Ke Qin; Xue-Pu Mao; Lin Ma; Lian-Quan Gu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: o2937 - o2938
• a: 7.287 ± 0.002 Å
• b: 26.569 ± 0.009 Å
• c: 7.294 ± 0.003 Å
• α: 90°
• β: 95.59 ± 0.007°
• γ: 90°
• Cell volume: 1405.5 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0631
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes