Information card for entry 4036397

Structure parameters

• Formula: C25 H18 O2
• Calculated formula: C25 H18 O2
• SMILES: C1(=O)c2ccccc2[C@]2(C=C1)[C@H](C(=O)c1ccccc1)[C@H]2c1ccccc1.C1(=O)c2ccccc2[C@@]2(C=C1)[C@@H](C(=O)c1ccccc1)[C@@H]2c1ccccc1
• 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: 43.875 ± 0.012 Å
• b: 8.776 ± 0.002 Å
• c: 19.789 ± 0.005 Å
• α: 90°
• β: 98.921 ± 0.005°
• γ: 90°
• Cell volume: 7528 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1529
• Residual factor for significantly intense reflections: 0.0778
• Weighted residual factors for significantly intense reflections: 0.1485
• Weighted residual factors for all reflections included in the refinement: 0.1963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No