Information card for entry 2101949

Structure parameters

• Chemical name: N-(4'-bromobenzyloxy)-2-azaspiro[4.4]nonane-1,3-dione
• Formula: C15 H16 Br N O3
• Calculated formula: C15 H16 Br N O3
• SMILES: N1(C(=O)C2(CC1=O)CCCC2)OCc1ccc(cc1)Br
• 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: 9.101 ± 0.002 Å
• b: 12.274 ± 0.002 Å
• c: 27.27 ± 0.002 Å
• α: 90°
• β: 96.544 ± 0.012°
• γ: 90°
• Cell volume: 3026.4 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.3109
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for all reflections: 0.2241
• Weighted residual factors for significantly intense reflections: 0.1341
• Goodness-of-fit parameter for all reflections: 0.514
• Goodness-of-fit parameter for significantly intense reflections: 0.803
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No