Information card for entry 7114582

Structure parameters

• Formula: C22 H11 N2 O2
• Calculated formula: C22 H11 N2 O2
• SMILES: c12c(c(c(cc1C([O-])=C(C2=O)c1ccccc1)c1ccccc1)C#N)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: 14.1047 ± 0.0017 Å
• b: 15.5305 ± 0.0018 Å
• c: 7.6769 ± 0.0009 Å
• α: 90°
• β: 98.18 ± 0.002°
• γ: 90°
• Cell volume: 1664.5 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0899
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.22
• Weighted residual factors for all reflections included in the refinement: 0.2418
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No