Information card for entry 7109723

Structure parameters

• Formula: C16 H16 N2 O4
• Calculated formula: C16 H16 N2 O4
• SMILES: O=C(OC)C1(C(=C(C(c2ccccc2)C1)C#N)N)C(=O)OC
• Title of publication: An efficient synthetic route to carbocyclic enaminonitriles via Lewis acid catalysed domino-ring-opening-cyclisation (DROC) of donor-acceptor cyclopropanes with malononitrile
• Authors of publication: Manas K. Ghorai; Ranadeep Talukdar; Deo Prakash Tiwari
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 8205
• a: 7.9815 ± 0.0008 Å
• b: 9.9504 ± 0.001 Å
• c: 10.0645 ± 0.001 Å
• α: 96.58 ± 0.002°
• β: 101.994 ± 0.002°
• γ: 100.214 ± 0.002°
• Cell volume: 759.89 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.1344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No