Information card for entry 2007718

Structure parameters

• Common name: calanone
• Formula: C27 H20 O5
• Calculated formula: C27 H20 O5
• SMILES: o1c(=O)cc(c2c1c(c(c1c2OC(C=C1)(C)C)O)C(=O)c1ccccc1)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: 22.7727 ± 0.0004 Å
• b: 38.3529 ± 0.0007 Å
• c: 9.631 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8411.7 ± 0.3 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 3
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for all reflections: 0.084
• Weighted residual factors for significantly intense reflections: 0.081
• Goodness-of-fit parameter for all reflections: 1.036
• Goodness-of-fit parameter for significantly intense reflections: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No