Information card for entry 7215889

Structure parameters

• Common name: S-naproxen D-tryptophan monohydrate
• Chemical name: (+)-(S)-2-(6-methoxynaphthalen-2-yl) propanoic acid (2R)-2-amino-3-(1H-indol-3-yl)propanoic acid monohydrate
• Formula: C25 H28 N2 O6
• Calculated formula: C25 H28 N2 O6
• SMILES: c1(c[nH]c2ccccc12)C[C@@H]([NH3+])C(=O)[O-].c1cc2cc(ccc2cc1[C@H](C)C(=O)O)OC.O
• 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: 5.88418 ± 0.00016 Å
• b: 11.3844 ± 0.0003 Å
• c: 34.6863 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2323.56 ± 0.11 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: 0.0688
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No