Information card for entry 8101486

Structure parameters

• Formula: C12 H15 N O5
• Calculated formula: C12 H15 N O5
• SMILES: O=C1C(=O)C([O-])=C1O.O.[NH3+][C@H](c1ccccc1)C
• Title of publication: Crystal structure of R-(+)-1-phenylethylammonium hydrogensquarate monohydrate, C12H13NO4 · H2O
• Authors of publication: Kolev, Tsonko; Glavcheva, Zornitza; Schürmann, Markus; Preut, Hans; Bleckmann, Paul; Radomirska, Valentina
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 1999
• Journal volume: 214
• Journal issue: 2
• Pages of publication: 191 - 192
• a: 7.035 ± 0.001 Å
• b: 11.024 ± 0.002 Å
• c: 8.686 ± 0.002 Å
• α: 90°
• β: 111.89 ± 0.03°
• γ: 90°
• Cell volume: 625.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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 significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1161
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No