Information card for entry 2016673

Structure parameters

• Chemical name: (<i>E</i>)-3-Dimethylamino-2-(1<i>H</i>-indol-3-ylcarbonyl)acrylonitrile
• Formula: C14 H13 N3 O
• Calculated formula: C14 H13 N3 O
• SMILES: O=C(c1c[nH]c2c1cccc2)C(=C/N(C)C)/C#N
• Title of publication: (<i>E</i>)-3-Dimethylamino-2-(1<i>H</i>-indol-3-ylcarbonyl)acrylonitrile: a chain of edge-fused rings built from a three-centre N—H···(N,O) hydrogen bond
• Authors of publication: Galvez, Jaime; Quiroga, Jairo; Cobo, Justo; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: o385 - o387
• a: 11.5945 ± 0.0005 Å
• b: 8.6412 ± 0.0006 Å
• c: 23.1522 ± 0.0018 Å
• α: 90°
• β: 92.325 ± 0.007°
• γ: 90°
• Cell volume: 2317.7 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1294
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.1688
• Weighted residual factors for all reflections included in the refinement: 0.2254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes