Information card for entry 4516402

Structure parameters

• Formula: C17 H15 N O4
• Calculated formula: C17 H15 N O4
• SMILES: O=C1N(C(=O)[C@@H]2[C@H]1[C@H]1C[C@@H]2C=C1)c1c(cc(cc1)C(=O)O)C
• Title of publication: Correlation between Solid-State and Solution Conformational Ratios in a Series of N-(o-Tolyl)Succinimide Molecular Rotors
• Authors of publication: Li, Ping; Hwang, Jungwun; Maier, Josef M.; Zhao, Chen; Kaborda, Darya V.; Smith, Mark D.; Pellechia, Perry J.; Shimizu, Ken D.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 8
• Pages of publication: 3561
• a: 10.5608 ± 0.0008 Å
• b: 6.4181 ± 0.0005 Å
• c: 19.8406 ± 0.0014 Å
• α: 90°
• β: 90.419 ± 0.002°
• γ: 90°
• Cell volume: 1344.77 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No