Information card for entry 7159047

Structure parameters

• Formula: C13 H13 N3 O
• Calculated formula: C13 H13 N3 O
• SMILES: O1C(=CC(C=C1/C=C/N(C)C)=C(C#N)C#N)C
• Title of publication: A novel strategy for the functionalization and design of 4-methylene-4<i>H</i>-pyran merocyanines <i>via</i> enamination and 1,8-conjugate addition.
• Authors of publication: Obydennov, Dmitrii L.; Simbirtseva, Alena E.; Shirinkin, Alexander S.; Kornev, Mikhail Y.; Sosnovskikh, Vyacheslav Y.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 3
• Pages of publication: 600 - 620
• a: 9.3597 ± 0.0008 Å
• b: 18.0931 ± 0.0015 Å
• c: 7.444 ± 0.0008 Å
• α: 90°
• β: 96.26 ± 0.008°
• γ: 90°
• Cell volume: 1253.1 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.1391
• Residual factor for significantly intense reflections: 0.0694
• Weighted residual factors for significantly intense reflections: 0.1681
• Weighted residual factors for all reflections included in the refinement: 0.2367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No