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Information card for entry 1559796
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Coordinates | 1559796.cif |
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Original paper (by DOI) | HTML |
Common name | Glycil-L-Alanine |
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Chemical name | Glycil-L-Alanine |
Formula | C5 H10 N2 O3 |
Calculated formula | C5 H10 N2 O3 |
SMILES | [O-]C(=O)[C@H](NC(=O)C[NH3+])C |
Title of publication | Accurate crystal structures and chemical properties from NoSpherA2. |
Authors of publication | Kleemiss, Florian; Dolomanov, Oleg V.; Bodensteiner, Michael; Peyerimhoff, Norbert; Midgley, Laura; Bourhis, Luc J.; Genoni, Alessandro; Malaspina, Lorraine A.; Jayatilaka, Dylan; Spencer, John L.; White, Fraser; Grundkötter-Stock, Bernhard; Steinhauer, Simon; Lentz, Dieter; Puschmann, Horst; Grabowsky, Simon |
Journal of publication | Chemical science |
Year of publication | 2020 |
Journal volume | 12 |
Journal issue | 5 |
Pages of publication | 1675 - 1692 |
a | 7.4583 ± 0.0004 Å |
b | 9.4892 ± 0.0007 Å |
c | 9.7301 ± 0.0006 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 688.63 ± 0.08 Å3 |
Cell temperature | 12 ± 2 K |
Ambient diffraction temperature | 12 ± 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 | 0.0158 |
Residual factor for significantly intense reflections | 0.0158 |
Weighted residual factors for significantly intense reflections | 0.0308 |
Weighted residual factors for all reflections included in the refinement | 0.0308 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.2843 |
Diffraction radiation wavelength | 0.5259 Å |
Diffraction radiation type | synchrotron |
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/1559796.html
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