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Information card for entry 1506878
Preview
| Coordinates | 1506878.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C8 H10 N2 O2 |
|---|---|
| Calculated formula | C8 H10 N2 O2 |
| SMILES | O=C1N[C@H]2C(=O)N[C@@H]1CC=CC2 |
| Title of publication | Noncovalent self-assembly of bicyclo[4.2.2]diketopiperazines: influence of saturation in the bridging carbacyclic ring. |
| Authors of publication | Du, Yanming; Creighton, Christopher J.; Tounge, Brett A.; Reitz, Allen B. |
| Journal of publication | Organic letters |
| Year of publication | 2004 |
| Journal volume | 6 |
| Journal issue | 3 |
| Pages of publication | 309 - 312 |
| a | 6.0993 ± 0.0006 Å |
| b | 9.9481 ± 0.001 Å |
| c | 13.1235 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 796.29 ± 0.14 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 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 | 0.0668 |
| Residual factor for significantly intense reflections | 0.0415 |
| Weighted residual factors for significantly intense reflections | 0.0764 |
| Weighted residual factors for all reflections included in the refinement | 0.0827 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.969 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1506878.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1506878.cif |
| 176729 | 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 1. |
1506878.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506878.cif |
| 51515 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1506878 via cif-deposit CGI script. |
1506878.cif |
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Users of the data should acknowledge the original authors of the
structural data.