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Information card for entry 4030602
Preview
| Coordinates | 4030602.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H15 N3 O4 |
|---|---|
| Calculated formula | C13 H15 N3 O4 |
| SMILES | c1ccccc1CC1(C(=O)N(C(=O)N(C1=O)C)C)NO |
| Title of publication | Curtailing the Hydroxylaminobarbituric Acid-Hydantoin Rearrangement To Favor HNO Generation. |
| Authors of publication | Guthrie, Daryl A.; Nourian, Saghar; Takahashi, Cyrus G.; Toscano, John P. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 3 |
| Pages of publication | 1349 - 1356 |
| a | 15.08539 ± 0.00016 Å |
| b | 22.7205 ± 0.0002 Å |
| c | 12.63479 ± 0.00012 Å |
| α | 90° |
| β | 95.2052 ± 0.0009° |
| γ | 90° |
| Cell volume | 4312.69 ± 0.07 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0503 |
| Residual factor for significantly intense reflections | 0.0452 |
| Weighted residual factors for significantly intense reflections | 0.1284 |
| Weighted residual factors for all reflections included in the refinement | 0.1333 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4030602.cif |
| 211332 | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
4030602.cif |
| 178485 | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/06. |
4030602.cif |
| 132955 | 2015-03-04 | cif/ Updating files of 4030602 Original log message: Adding full bibliography for 4030602.cif. |
4030602.cif |
| 130792 | 2015-02-04 | cif/ Adding structures of 4030602 via cif-deposit CGI script. |
4030602.cif |
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Users of the data should acknowledge the original authors of the
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