Information card for entry 1520223

Structure parameters

• Formula: C14 H16 Cl3 N O3
• Calculated formula: C14 H16 Cl3 N O3
• SMILES: ClC(Cl)(C(=O)N[C@@H]([C@H](C(=C)CO)CO)c1ccccc1)Cl
• Title of publication: Tetrahydro-1,3-oxazepines via Intramolecular Amination of Cyclopropylmethyl Cation.
• Authors of publication: Skvorcova, Marija; Grigorjeva, Liene; Jirgensons, Aigars
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 12
• Pages of publication: 2902 - 2904
• a: 16.1172 ± 0.0012 Å
• b: 16.1172 ± 0.0012 Å
• c: 5.6393 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1268.63 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.2304
• Residual factor for significantly intense reflections: 0.0888
• Weighted residual factors for significantly intense reflections: 0.1849
• Weighted residual factors for all reflections included in the refinement: 0.2421
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No