Information card for entry 7218005

Structure parameters

• Common name: S-naproxen D-alanine
• Chemical name: (+)-(S)-2-(6-methoxynaphthalen-2-yl) propanoic acid (R)-2-Aminopropionic acid
• Formula: C17 H21 N O5
• Calculated formula: C17 H21 N O5
• SMILES: O=C(O)[C@@H](C)c1ccc2cc(OC)ccc2c1.[NH3+][C@@H](C(=O)[O-])C
• Title of publication: Structural insight into cocrystallization with zwitterionic co-formers: cocrystals of S-naproxen
• Authors of publication: Tumanova, Natalia; Tumanov, Nikolay; Robeyns, Koen; Filinchuk, Yaroslav; Wouters, Johan; Leyssens, Tom
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 35
• Pages of publication: 8185
• a: 5.3366 ± 0.0004 Å
• b: 6.9013 ± 0.0006 Å
• c: 44.227 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1628.9 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1001
• Residual factor for significantly intense reflections: 0.0833
• Weighted residual factors for significantly intense reflections: 0.2141
• Weighted residual factors for all reflections included in the refinement: 0.2249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7215888
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No