Information card for entry 1506479

Structure parameters

• Formula: C17 H22 O2
• Calculated formula: C17 H22 O2
• SMILES: O=C(OCC)[C@H]1[C@H]2C=CC3=C(CCC[C@@H](C=C1)[C@@H]23)C.O=C(OCC)[C@@H]1[C@@H]2C=CC3=C(CCC[C@H](C=C1)[C@H]23)C
• Title of publication: Intramolecular Diels-Alder cycloadditions of fulvenes. Application to the kigelinol, neoamphilectane, and kempane skeletons.
• Authors of publication: Hong, Bor-Cherng; Chen, Fon-Len; Chen, Shang-Hung; Liao, Ju-Hsiou; Lee, Gene-Hsiang
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 4
• Pages of publication: 557 - 560
• a: 11.6349 ± 0.0011 Å
• b: 9.5265 ± 0.0008 Å
• c: 14.2117 ± 0.0012 Å
• α: 90°
• β: 112.492 ± 0.002°
• γ: 90°
• Cell volume: 1455.4 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.114
• Residual factor for significantly intense reflections: 0.0718
• Weighted residual factors for significantly intense reflections: 0.1781
• Weighted residual factors for all reflections included in the refinement: 0.2077
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No