Information card for entry 1562298

Structure parameters

• Formula: C22 H23 N O3
• Calculated formula: C22 H23 N O3
• SMILES: O(c1cc2CC(/C(c2c(c1OC)C)=C1\C(=O)N(c2ccccc12)C)C)C
• Title of publication: Effect of charge-transfer enhancement on the efficiency and rotary mechanism of an oxindole-based molecular motor
• Authors of publication: Pooler, Daisy Rose Sherwood; Pierron, Robin; Crespi, Stefano; Costil, Romain; Pfeifer, Lukas; Léonard, Jérémie; Olivucci, Massimo; Feringa, Ben L.
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 17.998 ± 0.0005 Å
• b: 9.6252 ± 0.0002 Å
• c: 20.8083 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3604.71 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No