Information card for entry 2239933

Structure parameters

• Chemical name: 2-[2,4-Bis(4-fluorophenyl)-3-azabicyclo[3.3.1]nonan-9-ylidene]hydrazinecarboxylate
• Formula: C22 H23 F2 N3 O2
• Calculated formula: C22 H23 F2 N3 O2
• SMILES: [C@H]1([C@H]2/C(=N\NC(=O)OC)[C@@H]([C@H](c3ccc(cc3)F)N1)CCC2)c1ccc(cc1)F.[C@@H]1([C@@H]2/C(=N\NC(=O)OC)[C@H]([C@@H](c3ccc(cc3)F)N1)CCC2)c1ccc(cc1)F
• Title of publication: Crystal structure of methyl 2-[2,4-bis(4-fluorophenyl)-3-azabicyclo[3.3.1]nonan-9-ylidene]hydrazinecarboxylate
• Authors of publication: Kamaraj, A.; Rajkumar, R.; Krishnasamy, K.; Murugavel, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• Pages of publication: 145 - 147
• a: 19.751 ± 0.006 Å
• b: 7.087 ± 0.002 Å
• c: 28.492 ± 0.009 Å
• α: 90°
• β: 102.997 ± 0.004°
• γ: 90°
• Cell volume: 3886 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0655
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1344
• Weighted residual factors for all reflections included in the refinement: 0.1472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes