Information card for entry 2101946

Structure parameters

• Chemical name: N-(2'-bromobezyloxy)-2-azaspiro[4.4]nonane-1,3-dione
• Formula: C15 H16 Br N O3
• Calculated formula: C15 H16 Br N O3
• SMILES: C1CCCC21C(=O)N(C(=O)C2)OCc1c(cccc1)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: 25.005 ± 0.005 Å
• b: 12.7399 ± 0.0011 Å
• c: 9.3636 ± 0.001 Å
• α: 90°
• β: 92.436 ± 0.009°
• γ: 90°
• Cell volume: 2980.2 ± 0.7 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: 0.1322
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for all reflections: 0.1945
• Weighted residual factors for significantly intense reflections: 0.1328
• Goodness-of-fit parameter for all reflections: 0.56
• Goodness-of-fit parameter for significantly intense reflections: 0.755
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No