Information card for entry 7235097

Structure parameters

• Common name: S-naproxen L-proline 2:3 cocrystal
• Chemical name: bis((2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid) tris((2S)-pyrrolidin-1-ium-2-carboxylate)
• Formula: C43 H55 N3 O12
• Calculated formula: C43 H55 N3 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: 5.7018 ± 0.0001 Å
• b: 18.8609 ± 0.0003 Å
• c: 37.2392 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4004.74 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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 for all reflections: 0.0937
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1443
• Weighted residual factors for all reflections included in the refinement: 0.1729
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.82656 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No