Information card for entry 2101947

Structure parameters

• Chemical name: N-(4'(trifluoromethyl)-bezyloxy)-2-azaspiro[4.4]nonane-1,3-dione
• Formula: C16 H16 F3 N O3
• Calculated formula: C16 H16 F3 N O3
• SMILES: O=C1CC2(C(=O)N1OCc1ccc(cc1)C(F)(F)F)CCCC2
• Title of publication: Crystallographic and Molecular Mechanics Study of Imidooxy Anticonvulsants
• Authors of publication: Ciechanowicz-Rutkowska, M.; Lieberman, H. F.; Hursthouse, M. B.; Scott, K. R.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 6
• Pages of publication: 945 - 952
• a: 30.032 ± 0.003 Å
• b: 12.0381 ± 0.0013 Å
• c: 9.099 ± 0.003 Å
• α: 90°
• β: 92.362 ± 0.015°
• γ: 90°
• Cell volume: 3286.8 ± 1.2 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: 0.2553
• Residual factor for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections: 0.2703
• Weighted residual factors for significantly intense reflections: 0.1825
• Goodness-of-fit parameter for all reflections: 0.663
• Goodness-of-fit parameter for significantly intense reflections: 1.103
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No