Information card for entry 7158346

Structure parameters

• Formula: C20 H13 N3
• Calculated formula: C20 H13 N3
• SMILES: N#CC(=C\1[C@@H]2[C@H](C(=C[C@H]1C=CC=C2)C#N)c1ccccc1)\C#N
• Title of publication: [6 + 3] Annulations of Morita-Baylis-Hillman carbonates and dicyanoheptafulvene.
• Authors of publication: Jia, Ruo-Ling; Liu, Qing-Ling; Yang, Long-Wei; Deng, Shi; Song, Yang
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 45
• Pages of publication: 9867 - 9871
• a: 19.2668 ± 0.0006 Å
• b: 10.713 ± 0.0004 Å
• c: 7.8156 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1613.18 ± 0.09 ų
• Cell temperature: 295.7 ± 0.4 K
• Ambient diffraction temperature: 295.7 ± 0.4 K
• Number of distinct elements: 3
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1416
• Weighted residual factors for all reflections included in the refinement: 0.1466
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No