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Information card for entry 8101877
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| Coordinates | 8101877.cif |
|---|---|
| External links | PubChem |
| Chemical name | 1R,5S,8R,9S-8-azidomethyl-2-benzyl-6,6-dimethyl-3,7-dioxa-2-aza- bicyclo[3.3.1]nonan-9-ol |
|---|---|
| Formula | C16 H22 N4 O3 |
| Calculated formula | C16 H22 N4 O3 |
| SMILES | O1N([C@@H]2[C@@H](OC([C@H](C1)[C@H]2O)(C)C)CN=N#N)Cc1ccccc1 |
| Title of publication | Crystal structure of 1R,5S,8R,9S-8-azidomethyl-2-benzyl-6,6-dimethyl- 3,7-dioxa-2-aza-bicyclo[3.3.1]nonan-9-ol, C~16~H~22~N~4~O~3~ |
| Authors of publication | Al-Harrasi, A.; Brüdgam, I.; Hartl, H.; Reißig, H.-U. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2005 |
| Journal volume | 220 |
| Journal issue | 4 |
| Pages of publication | 599 - 600 |
| a | 5.959 ± 0.005 Å |
| b | 8.099 ± 0.005 Å |
| c | 33.942 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1638.1 ± 1.7 Å3 |
| Cell temperature | 173 ± 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 | 0.0733 |
| Residual factor for significantly intense reflections | 0.0511 |
| Weighted residual factors for significantly intense reflections | 0.1055 |
| Weighted residual factors for all reflections included in the refinement | 0.113 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| 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. |
8101877.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. |
8101877.cif |
| 107934 | 2014-03-24 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8101877.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101877.cif |
| 12616 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8101877 via cif-deposit CGI script. |
8101877.cif |
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