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Information card for entry 8101673
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| Coordinates | 8101673.cif |
|---|---|
| External links | ChemSpider; PubChem |
| Chemical name | (5S,8S)-8-hydroxymethyl-1-methyl-2,7-dioxa-1-aza-spiro[4,4]nonan-6-one |
|---|---|
| Formula | C8 H13 N O4 |
| Calculated formula | C8 H13 N O4 |
| SMILES | N1(OCC[C@]21CC(=O)O[C@@H]2CO)C |
| Title of publication | Crystal structure of (5S,8S)-8-hydroxymethyl-1-methyl-2,7-dioxa-1- aza-spiro[4,4]nonan-6-one, C~8~H~13~NO~4~ |
| Authors of publication | W. Frey; M. Imerhasan; Y. Bathich; V. Jäger |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2005 |
| Journal volume | 220 |
| Journal issue | 2 |
| Pages of publication | 151 - 152 |
| a | 8.8739 ± 0.0005 Å |
| b | 9.5664 ± 0.0005 Å |
| c | 10.7489 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 912.49 ± 0.09 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0503 |
| Residual factor for significantly intense reflections | 0.0483 |
| Weighted residual factors for significantly intense reflections | 0.1302 |
| Weighted residual factors for all reflections included in the refinement | 0.1337 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8101673.cif |
| 202018 | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8101673.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8101673.cif |
| 107927 | 2014-03-24 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8101673.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101673.cif |
| 12412 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8101673 via cif-deposit CGI script. |
8101673.cif |
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Users of the data should acknowledge the original authors of the
structural data.