Information card for entry 1506922

Structure parameters

• Chemical name: 2,3-benzo-7,7-difluoro-1-(morpholin-4-yl)bicyclo[4.1.0]heptane hydrochloride
• Formula: C15 H18 Cl F2 N O
• Calculated formula: C15 H18 Cl F2 N O
• SMILES: C1([C@@H]2CCc3ccccc3[C@]12[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: 14.7787 ± 0.0008 Å
• b: 11.8125 ± 0.001 Å
• c: 8.9824 ± 0.0005 Å
• α: 90°
• β: 116.602 ± 0.005°
• γ: 90°
• Cell volume: 1402.09 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0318
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKalpha
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No