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Information card for entry 2022040
Preview
Coordinates | 2022040.cif |
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Original paper (by DOI) | HTML |
Formula | C11 H21 N3 O5 |
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Calculated formula | C11 H21 N3 O5 |
SMILES | O=C([O-])[C@@H](NC(=O)[C@H]1N(CCC1)C(=O)[C@@H]([NH3+])C)C.O |
Title of publication | TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data |
Authors of publication | Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria |
Journal of publication | Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials |
Year of publication | 2020 |
Journal volume | 76 |
Journal issue | 3 |
a | 6.825 ± 0.0014 Å |
b | 9.042 ± 0.0018 Å |
c | 21.728 ± 0.004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1340.9 ± 0.5 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 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 | 0.0333 |
Residual factor for significantly intense reflections | 0.0261 |
Weighted residual factors for significantly intense reflections | 0.0451 |
Weighted residual factors for all reflections included in the refinement | 0.0462 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.2975 |
Diffraction radiation wavelength | 0.56 Å |
Diffraction radiation type | Synchrotron |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
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250619 (current) | 2020-04-10 | cif/ Adding structures of 2022040 via cif-deposit CGI script. |
2022040.cif |
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Users of the data should acknowledge the original authors of the
structural data.