Information card for entry 1554922

Structure parameters

• Formula: C31 H28 N2 O5
• Calculated formula: C31 H28 N2 O5
• SMILES: O=C(OC)[C@@]1([C@@H](c2ccc(OC)cc2)C2([C@H]3[C@@H]4C(=O)N(C(=O)[C@@H]4[C@@H]2C=C3)c2ccccc2)[C@@H](C1)C=C)C#N.O=C(OC)[C@]1([C@H](c2ccc(OC)cc2)C2([C@@H]3[C@H]4C(=O)N(C(=O)[C@H]4[C@H]2C=C3)c2ccccc2)[C@H](C1)C=C)C#N
• Title of publication: Palladium catalysed [3 + 2]-annulation reaction of vinylcyclopropanes with pentafulvenes: synthesis of polysubstituted spiro[4,4]nona-6,8-dienes
• Authors of publication: Zhang, Si-Chen; Lei, Xin-Xin; Yang, Yong-jian; Luo, Yong-Chun; Zhang, Huan-Huan; Xu, Peng-Fei
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 14
• Pages of publication: 2415
• a: 21.4324 ± 0.0012 Å
• b: 13.5256 ± 0.0008 Å
• c: 8.8733 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2572.2 ± 0.3 ų
• Cell temperature: 292.94 ± 0.1 K
• Ambient diffraction temperature: 292.94 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0811
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No