Information card for entry 1506923

Structure parameters

• Chemical name: 2,3-benzo-7,7-difluoro-1-(morpholin-4-yl)bicyclo[4.1.0]heptane
• Formula: C15 H17 F2 N O
• Calculated formula: C15 H17 F2 N O
• SMILES: C1([C@]2([C@@H]1CCc1ccccc21)N1CCOCC1)(F)F.C1([C@@]2([C@H]1CCc1ccccc21)N1CCOCC1)(F)F
• 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: 9.6971 ± 0.0007 Å
• b: 15.91 ± 0.0017 Å
• c: 8.8887 ± 0.0012 Å
• α: 90°
• β: 107.646 ± 0.009°
• γ: 90°
• Cell volume: 1306.8 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0512
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKalpha
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No