Information card for entry 4127716

Structure parameters

• Formula: C26 H19 N O3
• Calculated formula: C26 H19 N O3
• SMILES: O=C1N(C(=O)[C@@H]2[C@H]1C1c3c(C2c2c1cccc2)cccc3)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: 11.5459 ± 0.0007 Å
• b: 14.1178 ± 0.001 Å
• c: 11.8327 ± 0.0008 Å
• α: 90°
• β: 98.294 ± 0.004°
• γ: 90°
• Cell volume: 1908.6 ± 0.2 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: 0.0529
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No