Information card for entry 4029093

Structure parameters

• Formula: C25 H19 N5 O
• Calculated formula: C25 H19 N5 O
• SMILES: O(c1ccc(C(=C(C#N)C#N)/C=C/C(=C(C#N)C#N)c2ccc(N(C)C)cc2)cc1)C
• Title of publication: One-pot access to push-pull oligoenes by sequential [2 + 2] cycloaddition-retroelectrocyclization reactions.
• Authors of publication: Jayamurugan, Govindasamy; Finke, Aaron D.; Gisselbrecht, Jean-Paul; Boudon, Corinne; Schweizer, W. Bernd; Diederich, François
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 1
• Pages of publication: 426 - 431
• a: 11.2869 ± 0.0008 Å
• b: 11.7092 ± 0.0008 Å
• c: 7.9701 ± 0.0005 Å
• α: 90°
• β: 95.891 ± 0.003°
• γ: 90°
• Cell volume: 1047.77 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0672
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1663
• Weighted residual factors for all reflections included in the refinement: 0.1791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.34
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No