Information card for entry 1506924

Structure parameters

• Chemical name: 8,8-difluoro-1-(morpholin-4-yl)bicyclo[5.1.0]octane hydrochloride
• Formula: C12 H20 Cl F2 N O
• Calculated formula: C12 H20 Cl F2 N O
• SMILES: C1([C@]2([C@@H]1CCCCC2)[NH+]1CCOCC1)(F)F.[Cl-].C1([C@@]2([C@H]1CCCCC2)[NH+]1CCOCC1)(F)F.[Cl-]
• Title of publication: Synthesis and properties of gem-(difluorocyclopropyl)amine derivatives of bicyclo[n.1.0]alkanes.
• Authors of publication: Nowak, Ireneusz; Cannon, John F.; Robins, Morris J.
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 25
• Pages of publication: 4767 - 4770
• a: 9.0862 ± 0.0014 Å
• b: 12.3385 ± 0.0019 Å
• c: 11.885 ± 0.003 Å
• α: 90°
• β: 99.55 ± 0.019°
• γ: 90°
• Cell volume: 1314 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0596
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKalpha
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No