Information card for entry 4028139

Structure parameters

• Formula: C21 H20 Cl N O2
• Calculated formula: C21 H20 Cl N O2
• SMILES: Clc1ccc(C(=O)OC23CN(CCC2)/C(=C/c2ccccc2)C3)cc1
• Title of publication: Skeletal Diversification via Heteroatom Linkage Control: Preparation of Bicyclic and Spirocyclic Scaffolds from N-Substituted Homopropargyl Alcohols
• Authors of publication: Thomas O. Painter; Jonathon R. Bunn; Frank J. Schoenen; Justin T. Douglas; Victor W. Day; Conrad Santini
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 3720 - 3730
• a: 5.5387 ± 0.0009 Å
• b: 9.1358 ± 0.0014 Å
• c: 34.448 ± 0.005 Å
• α: 90°
• β: 90.723 ± 0.002°
• γ: 90°
• Cell volume: 1742.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No