Information card for entry 2209383

Structure parameters

• Common name: Compound 1; carbamate 5; AZ12342995
• Chemical name: tert-Butyl[(1S)-3-chloro-1-(3,5-difluorophenyl)propyl]carbamate
• Formula: C14 H18 Cl F2 N O2
• Calculated formula: C14 H18 Cl F2 N O2
• SMILES: ClCC[C@H](NC(=O)OC(C)(C)C)c1cc(F)cc(F)c1
• Title of publication: (1<i>S</i>)-<i>tert</i>-Butyl [3-chloro-1-(3,5-difluorophenyl)propyl]carbamate: structure and absolute configuration
• Authors of publication: Ertan, Anne
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o3059 - o3061
• a: 5.2216 ± 0.0002 Å
• b: 14.3035 ± 0.0006 Å
• c: 19.6163 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1465.09 ± 0.1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.106
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 0.848
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes