Information card for entry 7207460

Structure parameters

• Common name: (S)-Mandelsaeure-(R)-Prolinamid
• Chemical name: (S)-Mandelsaeure-(R)-Prolinamid
• Formula: C13 H18 N2 O4
• Calculated formula: C13 H18 N2 O4
• SMILES: c1([C@H](O)C(=O)[O-])ccccc1.[C@H]1([NH2+]CCC1)C(=O)N
• Title of publication: Chirality determination from X-ray powder data—diastereomeric co-crystals of mandelic acid and proline amide
• Authors of publication: Bock, Dominique Anna; Lehmann, Christian W.
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 5
• Pages of publication: 1534
• a: 9.32239 ± 0.00021 Å
• b: 10.09939 ± 0.00022 Å
• c: 14.71604 ± 0.00033 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1385.52 ± 0.05 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Goodness-of-fit parameter for all reflections: 1.444
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.54056 Å
• Diffraction radiation type: CuKα~1~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No