Information card for entry 1516691

Structure parameters

• Formula: C18 H19 N O2
• Calculated formula: C18 H19 N O2
• SMILES: C1[C@@H]2[C@H]3C(=O)N(C(=O)[C@H]3[C@H]1C=C2)c1c(cccc1)C(C)C
• Title of publication: Experimental Study of the Cooperativity of CH-π Interactions.
• Authors of publication: Zhao, Chen; Li, Ping; Smith, Mark D.; Pellechia, Perry J.; Shimizu, Ken D.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 13
• Pages of publication: 3520 - 3523
• a: 10.9901 ± 0.0006 Å
• b: 11.6965 ± 0.0007 Å
• c: 13.3134 ± 0.0008 Å
• α: 66.633 ± 0.001°
• β: 67.953 ± 0.001°
• γ: 82.977 ± 0.001°
• Cell volume: 1455.43 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No