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Information card for entry 7218006
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Coordinates | 7218006.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | S-naproxen D-tryptophan monohydrate |
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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 Å3 |
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 |
Duplicate of | 7215889 |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7218006.html
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Users of the data should acknowledge the original authors of the
structural data.