Information card for entry 7235098

Structure parameters

• Common name: 1:1 S-naproxen DL-proline cocrystal hydrate
• Chemical name: bis((2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid); (2R)-pyrrolidin-1-ium-2-carboxylate; (2S)-pyrrolidin-1-ium-2-carboxylate; water
• Formula: C38 H50 N2 O12
• Calculated formula: C38 H50 N2 O12
• Title of publication: Exploring polymorphism and stoichiometric diversity in naproxen/proline cocrystals
• Authors of publication: Tumanova, Natalia; Tumanov, Nikolay; Fischer, Franziska; Morelle, Fabrice; Ban, Voraksmy; Robeyns, Koen; Filinchuk, Yaroslav; Wouters, Johan; Emmerling, Franziska; Leyssens, Tom
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 45
• Pages of publication: 7308
• a: 6.06468 ± 0.00013 Å
• b: 12.2629 ± 0.0003 Å
• c: 50.629 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3765.31 ± 0.17 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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
• Residual factor R(I) for significantly intense reflections: 2.59
• Goodness-of-fit parameter for all reflections: 22.67
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 0.798 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No