Information card for entry 7115438

Structure parameters

• Formula: C27 H17 Cl N2 O
• Calculated formula: C27 H17 Cl N2 O
• SMILES: c1cc(Cl)ccc1C(=O)c1c(c2ccc(cc2)C)n2c3ccccc3ccc2c1C#N
• 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: 10.4826 ± 0.0016 Å
• b: 10.6458 ± 0.0017 Å
• c: 10.96 ± 0.0015 Å
• α: 71.68 ± 0.005°
• β: 73.572 ± 0.004°
• γ: 67.431 ± 0.005°
• Cell volume: 1053.7 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1228
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No