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Information card for entry 7042394
Preview
| Coordinates | 7042394.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H36 N2 O5 S2 |
|---|---|
| Calculated formula | C25 H36 N2 O5 S2 |
| SMILES | S(C(=C(C)C)[C@H](SCCC(=O)OCC)[C@@H]1N(c2ccccc2NC1=O)CC)CCC(=O)OCC.S(C(=C(C)C)[C@@H](SCCC(=O)OCC)[C@H]1N(c2ccccc2NC1=O)CC)CCC(=O)OCC |
| Title of publication | The unusual ring scission of a quinoxaline-pyran-fused dithiolene system related to molybdopterin. |
| Authors of publication | Fogeron, Thibault; Retailleau, Pascal; Chamoreau, Lise-Marie; Fontecave, Marc; Li, Yun |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2017 |
| Journal volume | 46 |
| Journal issue | 13 |
| Pages of publication | 4161 - 4164 |
| a | 9.8222 ± 0.0005 Å |
| b | 11.7774 ± 0.0006 Å |
| c | 13.4213 ± 0.0007 Å |
| α | 66.426 ± 0.002° |
| β | 72.546 ± 0.002° |
| γ | 70.537 ± 0.002° |
| Cell volume | 1316.5 ± 0.12 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0349 |
| Residual factor for significantly intense reflections | 0.033 |
| Weighted residual factors for significantly intense reflections | 0.092 |
| Weighted residual factors for all reflections included in the refinement | 0.094 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.912 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301850 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/04/ Each referenced PubChem compound corresponds to the full crystal structure. |
7042394.cif |
| 195075 | 2017-04-05 | cif/ Updating files of 7042394, 7042395, 7042396, 7042397 Original log message: Adding full bibliography for 7042394--7042397.cif. |
7042394.cif |
| 194144 | 2017-03-10 | cif/ Adding structures of 7042394, 7042395, 7042396, 7042397 via cif-deposit CGI script. |
7042394.cif |
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Users of the data should acknowledge the original authors of the
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