Information card for entry 2210182

Structure parameters

• Chemical name: 3-azabicyclo[3.3.1]nonane-2,4-dione 1-methylnaphthalene hemisolvate
• Formula: C13.5 H16 N O2
• Calculated formula: C13.5 H16 N O2
• SMILES: c1(c2c(ccc1)cccc2)C.N1C(=O)[C@@H]2C[C@H](C1=O)CCC2.N1C(=O)[C@H]2C[C@@H](C1=O)CCC2
• Title of publication: Powder study of 3-azabicyclo[3.3.1]nonane-2,4-dione 1-methylnaphthalene hemisolvate
• Authors of publication: Hulme, Ashley T; Fernandes, Philippe; Florence, Alastair; Johnston, Andrea; Shankland, Kenneth
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o3752 - o3754
• a: 15.0236 ± 0.00018 Å
• b: 7.32295 ± 0.00012 Å
• c: 22.5164 ± 0.0003 Å
• α: 90°
• β: 106.02 ± 0.0006°
• γ: 90°
• Cell volume: 2380.99 ± 0.06 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 275 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Goodness-of-fit parameter for all reflections: 1.996
• Diffraction radiation wavelength: 1.54056 Å
• Diffraction radiation type: CuKα~1~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No