Information card for entry 7115437

Structure parameters

• Formula: C24 H17 Br Cl N3 O
• Calculated formula: C24 H17 Br Cl N3 O
• SMILES: Brc1ccc(c2n3ccc(N(C)C)cc3c(C#N)c2C(=O)c2ccc(Cl)cc2)cc1
• Title of publication: Formal [3+2] cycloaddition of 1-cyanocyclopropane 1-ester with pyridine, quinoline or isoquinoline: a general and efficient strategy for construction of cyanoindolizine skeletons
• Authors of publication: Juanjuan Liu; Lanxiang Zhou; Weijian Ye; Cunde Wang
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 9068
• a: 10.275 ± 0.0012 Å
• b: 11.4634 ± 0.0014 Å
• c: 18.344 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2160.7 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0943
• Residual factor for significantly intense reflections: 0.0712
• Weighted residual factors for significantly intense reflections: 0.1905
• Weighted residual factors for all reflections included in the refinement: 0.2067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No