Information card for entry 2014825

Structure parameters

• Chemical name: (2Z)-3-(5-hydroxy-4-oxo-4H-chromen-3-yl)acrylonitrile
• Formula: C12 H7 N O3
• Calculated formula: C12 H7 N O3
• SMILES: c1(cccc2c1C(=O)C(=CO2)/C=C\C#N)O
• Title of publication: (2<i>Z</i>)-3-(5-Hydroxy-4-oxo-4<i>H</i>-chromen-3-yl)acrylonitrile
• Authors of publication: Araya-Maturana, Ramiro; Heredia-Moya, Jorge; Pessoa-Mahana, Hernán; Weiss-López, Boris; Muñoz, Juan Carlos
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o237 - o239
• a: 7.2251 ± 0.0011 Å
• b: 11.193 ± 0.0017 Å
• c: 12.2219 ± 0.0018 Å
• α: 90°
• β: 101.099 ± 0.002°
• γ: 90°
• Cell volume: 969.9 ± 0.3 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: 0.0569
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes