Information card for entry 1554923

Structure parameters

• Formula: C30 H25 N3 O3
• Calculated formula: C30 H25 N3 O3
• SMILES: O=C1N(C(=O)[C@@H]2[C@H]3C4([C@@H]([C@H]12)C=C3)[C@@H](CC([C@H]4c1ccc(OC)cc1)(C#N)C#N)C=C)c1ccccc1.O=C1N(C(=O)[C@H]2[C@@H]3C4([C@H]([C@@H]12)C=C3)[C@H](CC([C@@H]4c1ccc(OC)cc1)(C#N)C#N)C=C)c1ccccc1
• 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: 8.9859 ± 0.0013 Å
• b: 10.004 ± 0.002 Å
• c: 15.8029 ± 0.0018 Å
• α: 97.57 ± 0.013°
• β: 90.211 ± 0.011°
• γ: 115.564 ± 0.017°
• Cell volume: 1267.4 ± 0.4 ų
• Cell temperature: 293 ± 0.1 K
• Ambient diffraction temperature: 293 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No