Information card for entry 4027303

Structure parameters

• Formula: C19 H25 Cl F N O
• Calculated formula: C19 H23 Cl F N O
• SMILES: [Cl-].F[C@@]1(C[NH+](CCC1)Cc1ccccc1)Cc1ccccc1.O
• Title of publication: Ring Expansion of Cyclic β-Amino Alcohols Induced by Diethylaminosulfur Trifluoride: Synthesis of Cyclic Amines with a Tertiary Fluorine at C3
• Authors of publication: Bruno Anxionnat; Benoit Robert; Pascal George; Gino Ricci; Marc-Antoine Perrin; Domingo Gomez Pardo; Janine Cossy
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 6087 - 6099
• a: 5.8205 ± 0.0005 Å
• b: 12.3343 ± 0.0011 Å
• c: 27.224 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1954.5 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 571 ± 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: 0.0598
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1599
• Weighted residual factors for all reflections included in the refinement: 0.1662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No