Information card for entry 4023320

Structure parameters

• Formula: C12 H12 N2 O
• Calculated formula: C12 H12 N2 O
• SMILES: O(n1c2cc(C)ccc2c(C#N)c1C)C
• Title of publication: Formation of N-Alkoxyindole Framework: Intramolecular Heterocyclization of 3-Alkoxyimino-2-arylalkylnitriles Mediated by Ferric Chloride
• Authors of publication: Yunfei Du; Junbiao Chang; John Reiner; Kang Zhao
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 2007 - 2010
• a: 8.944 ± 0.003 Å
• b: 11.148 ± 0.004 Å
• c: 11.494 ± 0.004 Å
• α: 90°
• β: 111.122 ± 0.006°
• γ: 90°
• Cell volume: 1069 ± 0.7 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0664
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No