Information card for entry 2240867

Structure parameters

• Common name: <i>cis</i>-2-(2-Carboxycyclopropyl)glycine monohydrate
• Chemical name: (α<i>R</i>,1<i>R</i>,2<i>S</i>)-<i>rel</i>-α-Amino-2-carboxycyclopropaneacetic acid monohydrate
• Formula: C6 H11 N O5
• Calculated formula: C6 H11 N O5
• SMILES: [O-]C(=O)[C@H]([NH3+])[C@H]1[C@H](C1)C(=O)O.O.O=C([O-])[C@@H]([NH3+])[C@@H]1[C@@H](C1)C(=O)O.O
• Title of publication: Crystal structure of <i>cis</i>-2-(2-carboxycyclopropyl)glycine (CCG-III) monohydrate
• Authors of publication: Lindeman, Sergey; Wallock, Nathaniel J.; Donaldson, William A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 7
• Pages of publication: 844 - 846
• a: 8.9688 ± 0.0008 Å
• b: 8.0063 ± 0.0008 Å
• c: 10.9628 ± 0.001 Å
• α: 90°
• β: 106.015 ± 0.004°
• γ: 90°
• Cell volume: 756.65 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.021
• Residual factor for significantly intense reflections: 0.0209
• Weighted residual factors for significantly intense reflections: 0.0549
• Weighted residual factors for all reflections included in the refinement: 0.0549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes