Information card for entry 2208010

Structure parameters

• Common name: Cyclohexane-1,3-dicarboximide, acetic acid (1/1)
• Chemical name: 3-azabicyclo[3.3.1]nonane-2,4-dione‒acetic acid (1/1)
• Formula: C10 H15 N O4
• Calculated formula: C10 H15 N O4
• SMILES: O=C(O)C.O=C1NC(=O)[C@@H]2CCC[C@H]1C2
• Title of publication: 3-Azabicyclo[3.3.1]nonane-2,4-dione‒acetic acid (1/1)
• Authors of publication: Hulme, Ashley T.; Johnston, Andrea; Florence, Alastair J.; Tocher, Derek A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o545 - o547
• a: 6.6224 ± 0.0007 Å
• b: 7.358 ± 0.0008 Å
• c: 10.7995 ± 0.0012 Å
• α: 103.598 ± 0.002°
• β: 93.378 ± 0.002°
• γ: 97.272 ± 0.002°
• Cell volume: 505.22 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes