Information card for entry 1518711

Structure parameters

• Formula: C15 H22 O5
• Calculated formula: C15 H22 O5
• SMILES: O1[C@]2(OC(=CC[C@H]2CCC1)C(=O)OCC)C1(O)CCC1.O1[C@@]2(OC(=CC[C@@H]2CCC1)C(=O)OCC)C1(O)CCC1
• Title of publication: Efficient Oxa-Diels‒Alder/Semipinacol Rearrangement/Aldol Cascade Reaction: Short Approach to Polycyclic Architectures
• Authors of publication: Peng, Jin-Bao; Qi, Yue; Jing, Ze-Ran; Wang, Shao-Hua; Tu, Yong-Qiang; Zhu, Dao-Yong; Zhang, Fu-Min
• Journal of publication: Organic Letters
• Year of publication: 2015
• Pages of publication: 150209135056006
• a: 13.3435 ± 0.001 Å
• b: 7.2491 ± 0.0005 Å
• c: 15.3576 ± 0.0009 Å
• α: 90°
• β: 92.261 ± 0.006°
• γ: 90°
• Cell volume: 1484.36 ± 0.17 ų
• Cell temperature: 290.04 ± 0.1 K
• Ambient diffraction temperature: 290.04 ± 0.1 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: 0.0753
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1401
• Weighted residual factors for all reflections included in the refinement: 0.1554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No