Information card for entry 1502363

Structure parameters

• Formula: C16 H15 N O3
• Calculated formula: C16 H15 N O3
• SMILES: C1[C@@H]2[C@H]3C(=O)N(C(=O)[C@H]3[C@H]1C=C2)c1ccccc1OC
• Title of publication: A molecular balance for measuring aliphatic CH-π interactions.
• Authors of publication: Carroll, William R.; Zhao, Chen; Smith, Mark D.; Pellechia, Perry J.; Shimizu, Ken D.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 16
• Pages of publication: 4320 - 4323
• a: 10.1874 ± 0.0005 Å
• b: 10.7672 ± 0.0006 Å
• c: 11.9335 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1308.98 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0337
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No