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Information card for entry 2310136
Preview
| Coordinates | 2310136.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C7 H13 N O5 |
|---|---|
| Calculated formula | C7 H13 N O5 |
| SMILES | O[C@@H]1C[C@H](N(C1)C(=O)C)C(=O)O.O |
| Title of publication | On the temperature dependence of H-<i>U</i>~iso~ in the riding hydrogen model |
| Authors of publication | Lübben, Jens; Volkmann, Christian; Grabowsky, Simon; Edwards, Alison; Morgenroth, Wolfgang; Fabbiani, Francesca P. A.; Sheldrick, George M.; Dittrich, Birger |
| Journal of publication | Acta Crystallographica Section A |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 4 |
| Pages of publication | 309 - 316 |
| a | 9.9748 ± 0.0002 Å |
| b | 9.2492 ± 0.0002 Å |
| c | 10.2103 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 941.99 ± 0.03 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.066 |
| Residual factor for significantly intense reflections | 0.029 |
| Weighted residual factors for all reflections included in the refinement | 0.074 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.118 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2310136.cif |
| 288505 | 2023-12-22 | Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name. |
2310136.cif |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2310136.cif |
| 121385 | 2014-08-06 | cif/ Updating files of 2310130, 2310131, 2310132, 2310133, 2310134, 2310135, 2310136, 2310137, 2310138, 2310139, 2310140, 2310141 Original log message: Adding full bibliography for 2310130--2310141.cif. |
2310136.cif |
| 114579 | 2014-05-28 | cif/ Adding structures of 2310130, 2310131, 2310132, 2310133, 2310134, 2310135, 2310136, 2310137, 2310138, 2310139, 2310140, 2310141 via cif-deposit CGI script. |
2310136.cif |
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