Information card for entry 4036457

Structure parameters

• Formula: C25 H31 N O3
• Calculated formula: C25 H31 N O3
• SMILES: O1C(=CC(C=C1C(C)(C)C)=C/C=C/C=C/C1=C(C(=O)OC1(C)C)C#N)C(C)(C)C
• Title of publication: D-π-A Compounds with Tunable Intramolecular Charge Transfer Achieved by Incorporation of Butenolide Nitriles as Acceptor Moieties.
• Authors of publication: Moreno-Yruela, Carlos; Garín, Javier; Orduna, Jesús; Franco, Santiago; Quintero, Estefanía; López Navarrete, Juan T; Diosdado, Beatriz E.; Villacampa, Belén; Casado, Juan; Andreu, Raquel
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 24
• Pages of publication: 12115 - 12128
• a: 14.43 ± 0.002 Å
• b: 14.644 ± 0.0018 Å
• c: 10.8744 ± 0.0019 Å
• α: 90°
• β: 92.153 ± 0.013°
• γ: 90°
• Cell volume: 2296.3 ± 0.6 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.1955
• Residual factor for significantly intense reflections: 0.1184
• Weighted residual factors for significantly intense reflections: 0.2532
• Weighted residual factors for all reflections included in the refinement: 0.2893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No