Information card for entry 7107797

Structure parameters

• Chemical name: 2-Imino-2H-chromene-3-carbonitrile
• Formula: C10 H6 N2 O
• Calculated formula: C10 H6 N2 O
• SMILES: O1C(=N)C(=Cc2c1cccc2)C#N
• Title of publication: Highly efficient enantioselective three-component synthesis of 2-amino-4H-chromenes catalysed by chiral tertiary amine-thioureas
• Authors of publication: Gaosheng; Yang; Yang Gaosheng; Chongrong Luo; Xiaolong Mu; Tingting Wang; Xin-Yuan Liu
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 5880
• a: 11.833 ± 0.004 Å
• b: 9.268 ± 0.003 Å
• c: 7.28 ± 0.002 Å
• α: 90°
• β: 95.842 ± 0.004°
• γ: 90°
• Cell volume: 794.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0623
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.16
• Weighted residual factors for all reflections included in the refinement: 0.1717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No