Information card for entry 4021505

Structure parameters

• Formula: C19 H19 N O
• Calculated formula: C19 H19 N O
• SMILES: N1(c2ccccc2C(=C)CCCC1=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: 16.5637 ± 0.0012 Å
• b: 6.9794 ± 0.0006 Å
• c: 27.0219 ± 0.0018 Å
• α: 90°
• β: 100.622 ± 0.006°
• γ: 90°
• Cell volume: 3070.3 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0597
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1368
• Weighted residual factors for all reflections included in the refinement: 0.1375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No