Information card for entry 2007719

Structure parameters

• Common name: isocalanone
• Formula: C27 H20 O5
• Calculated formula: C27 H20 O5
• SMILES: o1c(=O)cc(c2c1c1c(c(c2O)C(=O)c2ccccc2)OC(C=C1)(C)C)c1ccccc1
• Title of publication: Three Novel Isomeric Pyranocoumarins from <i>Calophyllum teysmannii</i>: Calanone, Isocalanone and Teysmanone A
• Authors of publication: Vittal, Jagadese J.; Cao, Shu-Geng; Goh, Swee-Hock; Tan, Goek-Kheng; Sim, Keng-Yeow
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 10
• Pages of publication: 1536 - 1540
• a: 6.0017 ± 0.0003 Å
• b: 27.3003 ± 0.0013 Å
• c: 12.8273 ± 0.0006 Å
• α: 90°
• β: 95.303 ± 0.001°
• γ: 90°
• Cell volume: 2092.73 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.08
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for all reflections: 0.12
• Weighted residual factors for significantly intense reflections: 0.107
• Goodness-of-fit parameter for all reflections: 1.053
• Goodness-of-fit parameter for significantly intense reflections: 1.153
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No