Information card for entry 2227943

Structure parameters

• Chemical name: 11-{[2-(3-Fluorophenyl)ethyl](methyl)amino}pentacyclo [5.4.0.0^2,6^.0^3,10^.0^5,9^]undecan-8-one
• Formula: C20 H22 F N O
• Calculated formula: C20 H22 F N O
• SMILES: c1(cc(ccc1)CCN(C)[C@H]1[C@@H]2[C@@H]3[C@@H]4[C@H]1[C@H]1[C@@H](C4)[C@@H]3[C@@H]2C1=O)F.c1(cc(ccc1)CCN(C)[C@@H]1[C@H]2[C@H]3[C@H]4[C@@H]1[C@@H]1[C@H](C4)[C@H]3[C@H]2C1=O)F
• Title of publication: 11-{[2-(3-Fluorophenyl)ethyl](methyl)amino}pentacyclo[5.4.0.0^2,6^.0^3,10^.0^5,9^]undecan-8-one
• Authors of publication: Banister, Samuel D.; Clegg, Jack K.; Hanani, Raphy; Kassiou, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2693
• a: 10.545 ± 0.0018 Å
• b: 10.98 ± 0.002 Å
• c: 13.822 ± 0.003 Å
• α: 90°
• β: 95.214 ± 0.008°
• γ: 90°
• Cell volume: 1593.7 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1556
• Residual factor for significantly intense reflections: 0.0874
• Weighted residual factors for significantly intense reflections: 0.2419
• Weighted residual factors for all reflections included in the refinement: 0.2708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes