Information card for entry 1503459

Structure parameters

• Formula: C21 H18 O5
• Calculated formula: C21 H18 O5
• SMILES: O[C@H]1C[C@H](OC)c2c(O)ccc3[C@H]4CC(=O)c5c(O)cccc5C4=C1c23
• Title of publication: Hypoxylonols C-F, Benzo[j]fluoranthenes from Hypoxylon truncatum.
• Authors of publication: Fukai, Miyuki; Tsukada, Mariko; Miki, Kazuhiko; Suzuki, Toshihiro; Sugita, Takashi; Kinoshita, Kaoru; Takahashi, Kunio; Shiro, Motoo; Koyama, Kiyotaka
• Journal of publication: Journal of natural products
• Year of publication: 2012
• Journal volume: 75
• Journal issue: 1
• Pages of publication: 22 - 25
• a: 8.90851 ± 0.00016 Å
• b: 15.3789 ± 0.0003 Å
• c: 12.3961 ± 0.0009 Å
• α: 90°
• β: 102.989 ± 0.007°
• γ: 90°
• Cell volume: 1654.85 ± 0.14 ų
• Cell temperature: 153.1 K
• Ambient diffraction temperature: 153.1 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 significantly intense reflections: 0.0314
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No