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Information card for entry 2233431
Preview
| Coordinates | 2233431.cif |
|---|---|
| Structure factors | 2233431.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 4-(3,5-Dioxo-10-oxa-4-azatricyclo[5.2.1.0^2,6^]decan-4-yl)-10-oxa-4- azatricyclo[5.2.1.0^2,6^]decane-3,5-dione |
|---|---|
| Formula | C16 H16 N2 O6 |
| Calculated formula | C16 H16 N2 O6 |
| SMILES | O1[C@@H]2[C@@H]3C(=O)N(N4C(=O)[C@H]5[C@H]([C@H]6O[C@@H]5CC6)C4=O)C(=O)[C@@H]3[C@H]1CC2 |
| Title of publication | 4-(3,5-Dioxo-10-oxa-4-azatricyclo[5.2.1.0^2,6^]decan-4-yl)-10-oxa-4-azatricyclo[5.2.1.0^2,6^]decane-3,5-dione |
| Authors of publication | Wang, Peng-Peng; Lin, Qiu-Yue; Zhang, Fan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 2 |
| Pages of publication | o381 |
| a | 10.2342 ± 0.0006 Å |
| b | 10.5673 ± 0.0006 Å |
| c | 27.3485 ± 0.0017 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2957.7 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for significantly intense reflections | 0.0825 |
| Weighted residual factors for significantly intense reflections | 0.1879 |
| Weighted residual factors for all reflections included in the refinement | 0.224 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2233431.cif 2233431.hkl |
| 201979 | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2233431.cif 2233431.hkl |
| 181256 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/34. |
2233431.cif 2233431.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2233431.cif 2233431.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233431.cif 2233431.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2233431.cif 2233431.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233431.cif 2233431.hkl |
| 38224 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2233431 via cif-deposit CGI script. |
2233431.cif |
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Users of the data should acknowledge the original authors of the
structural data.