Information card for entry 1520005

Structure parameters

• Formula: C15 H21 N O2
• Calculated formula: C15 H21 N O2
• SMILES: c1cccc2c1C(=O)N(CC2(CC(C)(C)O)C)C
• Title of publication: Hydroxyalkylation-initiated radical cyclization of N-allylbenzamide for direct construction of isoquinolinone.
• Authors of publication: Zhou, Wei; Ni, Shengyang; Mei, Haibo; Han, Jianlin; Pan, Yi
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 11
• Pages of publication: 2724 - 2727
• a: 8.5353 ± 0.0012 Å
• b: 10.6984 ± 0.0015 Å
• c: 15.609 ± 0.002 Å
• α: 90°
• β: 104.429 ± 0.002°
• γ: 90°
• Cell volume: 1380.4 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0675
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.1379
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No