Information card for entry 7204298

Structure parameters

• Formula: C15 H22 O4
• Calculated formula: C15 H22 O4
• SMILES: O1C2(OCC1)[C@H]1[C@H]([C@H]3[C@@](C2)(C1)CCC3)C(=O)OCC.O1C2(OCC1)[C@@H]1[C@@H]([C@@H]3[C@](C2)(C1)CCC3)C(=O)OCC
• Title of publication: Intramolecular Diels‒Alder reaction of cyclopenta-1,3-diene derivatives generated in situ from 4-(pent-4-enyl)cyclopent-2-enone ethylene ketals
• Authors of publication: Ohkita, Masakazu; Kawai, Hidetoshi; Tsuji, Takashi
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2002
• Journal issue: 3
• Pages of publication: 366
• a: 6.477 ± 0.004 Å
• b: 11.026 ± 0.006 Å
• c: 19.42 ± 0.01 Å
• α: 90°
• β: 100.121 ± 0.01°
• γ: 90°
• Cell volume: 1365.3 ± 1.3 ų
• Cell temperature: 153.1 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 significantly intense reflections: 0.0442
• Weighted residual factors for all reflections included in the refinement: 0.0479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No