Information card for entry 1554580

Structure parameters

• Formula: C35 H26 Cl N5 O
• Calculated formula: C35 H26 Cl N5 O
• SMILES: c1(ccccc1)N1C(=O)[C@@]2(C(=N1)c1ccccc1)C(=C[C@H](c1c(cccc1)Cl)C(=C2N)C#N)c1ccccc1.CC#N
• Title of publication: Stereoselective synthesis of spirocyclohexadiene-pyrazolones via organic base and/or hydrogen bonding assisted [3 + 3] annulation reactions
• Authors of publication: Sun, Bing-Bing; Zhang, Jun-Qi; Chen, Jun-Bo; Fan, Wei-Tai; Yu, Jie-Qiang; Hu, Jia-Ming; Wang, Xing-Wang
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 11
• Pages of publication: 1842
• a: 11.351 ± 0.002 Å
• b: 11.9996 ± 0.0017 Å
• c: 21.215 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2889.6 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0864
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1786
• Weighted residual factors for all reflections included in the refinement: 0.192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No