Information card for entry 4036398

Structure parameters

• Formula: C29 H32 O2
• Calculated formula: C29 H32 O2
• SMILES: C1(=O)C(=CC2(C=C1C(C)(C)C)[C@@H]([C@H]2C(=O)c1ccccc1)c1ccccc1)C(C)(C)C.C1(=O)C(=CC2(C=C1C(C)(C)C)[C@H]([C@@H]2C(=O)c1ccccc1)c1ccccc1)C(C)(C)C
• Title of publication: 1,6-Conjugated Addition-Mediated [2+1] Annulation: Approach to Spiro[2.5]octa-4,7-dien-6-one.
• Authors of publication: Yuan, Zhenbo; Fang, Xinxin; Li, Xuanyi; Wu, Jie; Yao, Hequan; Lin, Aijun
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 21
• Pages of publication: 11123 - 11130
• a: 13.417 ± 0.002 Å
• b: 19.553 ± 0.003 Å
• c: 9.7821 ± 0.0016 Å
• α: 90°
• β: 108.595 ± 0.003°
• γ: 90°
• Cell volume: 2432.3 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.081
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No