Information card for entry 4127715

Structure parameters

• Formula: C17 H15 N O3
• Calculated formula: C17 H15 N O3
• SMILES: O=C1N(C(=O)[C@@H]2[C@H]1[C@H]1C[C@@H]2C=C1)c1c2OCCc2ccc1
• Title of publication: Electrostatically Driven CO-π Aromatic Interactions.
• Authors of publication: Li, Ping; Vik, Erik C.; Maier, Josef M.; Karki, Ishwor; Strickland, Sharon M. S.; Umana, Jessica M.; Smith, Mark D.; Pellechia, Perry J.; Shimizu, Ken D.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 32
• Pages of publication: 12513 - 12517
• a: 23.2194 ± 0.001 Å
• b: 7.852 ± 0.0003 Å
• c: 7.3545 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1340.86 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0369
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No