Information card for entry 1506925

Structure parameters

• Chemical name: 7,7-difluoro-1-(morpholin-4-yl)bicyclo[4.1.0]heptane hydrochloride hydrate
• Formula: C11 H19 Cl F2 N O1.5
• Calculated formula: C11 H19 Cl F2 N O1.5
• SMILES: [C@@H]12CCCC[C@@]1(C2(F)F)[NH+]1CCOCC1.[Cl-].[C@H]12CCCC[C@]1(C2(F)F)[NH+]1CCOCC1.[Cl-].O
• 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: 15.7559 ± 0.0009 Å
• b: 12.6574 ± 0.0009 Å
• c: 14.6957 ± 0.0012 Å
• α: 90°
• β: 118.97 ± 0.005°
• γ: 90°
• Cell volume: 2564 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKalpha
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No