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Information card for entry 8102255
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| Coordinates | 8102255.cif |
|---|---|
| External links | ChemSpider; PubChem |
| Chemical name | N-((2aR,2a^1^S,3S,5aS,7R)-3,7-dihydroxy-2a,2a^1^,3,5a,6, 7-hexahydroindeno[1,7-cd]isoxazol-5a-yl)acetamide |
|---|---|
| Formula | C11 H14 N2 O4 |
| Calculated formula | C11 H14 N2 O4 |
| SMILES | C1=C[C@@H]([C@H]2[C@H]3[C@@]1(C[C@H](C3=NO2)O)NC(=O)C)O |
| Title of publication | Crystal structure of N-((2aR,2a1S,3S,5aS,7R)-3,7-dihydroxy-2a,2a1,3,5a,6,7-hexahydroindeno[1,7-cd]-isoxazol-5a-yl)acetamide, C11H14N2O4 |
| Authors of publication | Brian O. Patrick; Brian A. Mendelsohn; Marco A. Ciufolini |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2008 |
| Journal volume | 223 |
| Journal issue | 3 |
| Pages of publication | 203 |
| a | 7.1918 ± 0.0011 Å |
| b | 9.569 ± 0.0014 Å |
| c | 14.822 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1020 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction 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 | 0.0489 |
| Residual factor for significantly intense reflections | 0.0367 |
| Weighted residual factors for significantly intense reflections | 0.0776 |
| Weighted residual factors for all reflections included in the refinement | 0.0828 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 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. |
8102255.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. |
8102255.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. |
8102255.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102255.cif |
| 12994 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102255 via cif-deposit CGI script. |
8102255.cif |
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