Information card for entry 4021504

Structure parameters

• Formula: C18 H17 N O
• Calculated formula: C18 H17 N O
• SMILES: N1(c2ccccc2C(=C)CCC1=O)Cc1ccccc1
• Title of publication: Ligand Effects in the Synthesis of N-Heterocycles by Intramolecular Heck Reactions
• Authors of publication: Emma L. Cropper; Andrew J. P. White; Agnes Ford; King Kuok (Mimi) Hii
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 1732 - 1735
• a: 8.4218 ± 0.0008 Å
• b: 9.081 ± 0.0008 Å
• c: 9.155 ± 0.0008 Å
• α: 97.508 ± 0.007°
• β: 101.043 ± 0.007°
• γ: 90.621 ± 0.007°
• Cell volume: 680.84 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0498
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1264
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No