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Information card for entry 7215889
Preview
| Coordinates | 7215889.cif |
|---|---|
| Original paper (by DOI) | HTML |
| 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 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 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180489 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/58. |
7215889.cif |
| 123396 | 2014-09-08 | cif/ Updating files of 7215887, 7215888, 7215889, 7215890 Original log message: Adding full bibliography for 7215887--7215890.cif. |
7215889.cif |
| 113771 | 2014-05-14 | cif/ Adding structures of 7215887, 7215888, 7215889, 7215890 via cif-deposit CGI script. |
7215889.cif |
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