Information card for entry 2200464

Structure parameters

• Formula: C12 H18 Br N O6
• Calculated formula: C12 H18 Br N O6
• SMILES: [Br-].[C@H]1(C(=O)C=C[C@H]1[NH+]1CCCC1)C(C(=O)O)C(=O)O.O.[Br-].[C@@H]1(C(=O)C=C[C@@H]1[NH+]1CCCC1)C(C(=O)O)C(=O)O.O
• Title of publication: 1-[2-(Dicarboxymethyl)-3-oxocyclopent-4-en-1-yl]pyrrolidin-1-ium bromide hydrate
• Authors of publication: Kožíšek, Jozef; Šafář, Peter; Langer, Vratislav
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 8
• Pages of publication: o775 - o777
• a: 8.7253 ± 0.0001 Å
• b: 8.9271 ± 0.0001 Å
• c: 11.5975 ± 0.0002 Å
• α: 72.68 ± 0.01°
• β: 71.25 ± 0.01°
• γ: 61.01 ± 0.01°
• Cell volume: 737.16 ± 0.08 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0365
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for all reflections included in the refinement: 0.0756
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes