Information card for entry 7114581

Structure parameters

• Formula: C29 H19 N4 O2
• Calculated formula: C29 H19 N4 O2
• SMILES: c1cccc(c1)c1cc2c(c(c1C#N)N)C(N(c1ccccc1)C(=O)[C@@]12[C@@H](c2ccccc2)O1)=N
• Title of publication: Synthesis of spiro[isoquinolinone-4,2'-oxiranes] and isoindolinones via a multicomponent reaction of 2-acetyl-oxirane-2-carboxamides, arylaldehydes and malononitrile
• Authors of publication: Bing Liu; Enxiang Wei; Shaoxia Lin; Baozhong Zhao; Fushun Liang
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 6995
• a: 12.309 ± 0.003 Å
• b: 23.558 ± 0.005 Å
• c: 7.8737 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2283.2 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0677
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No