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Information card for entry 4510356
Preview
Coordinates | 4510356.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | 3-Hydroxy-2-(toluene-4-sulfonylamino)-propionic acid |
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Chemical name | 3-Hydroxy-2-(toluene-4-sulfonylamino)-propionic acid |
Formula | C10 H13 N O5 S |
Calculated formula | C10 H13 N O5 S |
SMILES | S(=O)(=O)(N[C@H](C(=O)O)CO)c1ccc(cc1)C |
Title of publication | A Possible Route toward Expert Systems in Supramolecular Chemistry: 2-Periodic H-Bond Patterns in Molecular Crystals |
Authors of publication | Zolotarev, Pavel N.; Arshad, Muhammad Nadeem; Asiri, Abdullah M.; Al-amshany, Zahra M.; Blatov, Vladislav A. |
Journal of publication | Crystal Growth & Design |
Year of publication | 2014 |
Journal volume | 14 |
Journal issue | 4 |
Pages of publication | 1938 |
a | 4.9709 ± 0.0002 Å |
b | 9.7703 ± 0.0005 Å |
c | 24.2865 ± 0.0013 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1179.53 ± 0.1 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0521 |
Residual factor for significantly intense reflections | 0.0442 |
Weighted residual factors for significantly intense reflections | 0.1042 |
Weighted residual factors for all reflections included in the refinement | 0.1123 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
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/4510356.html
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