Information card for entry 1529250

Structure parameters

• Formula: C16 H16 Cl N O2
• Calculated formula: C16 H16 Cl N O2
• SMILES: ClC1=C2C(=O)CCC(C2)CN(C1=O)Cc1ccccc1
• Title of publication: Synthesis of Normorphans through an Efficient Intramolecular Carbamoylation of Ketones.
• Authors of publication: Diaba, Faïza; Montiel, Juan A.; Serban, Georgeta; Bonjoch, Josep
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 15
• Pages of publication: 3860 - 3863
• a: 7.9657 ± 0.0002 Å
• b: 14.5166 ± 0.0003 Å
• c: 12.0126 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1389.08 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0493
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1283
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No