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Information card for entry 1563819
Preview
| Coordinates | 1563819.cif |
|---|---|
| Structure factors | 1563819.hkl |
| Original IUCr paper | HTML |
| Chemical name | 8-Methyl-3-methylsulfanyl-8a,8b-dihydro-5<i>H</i>-1-oxa-2,4-diazaacenaphthylene |
|---|---|
| Formula | C11 H12 N2 O S |
| Calculated formula | C11 H12 N2 O S |
| SMILES | S(C1=NCC2=CC=C([C@@H]3[C@H]2C1=NO3)C)C.S(C1=NCC2=CC=C([C@H]3[C@@H]2C1=NO3)C)C |
| Title of publication | 8-Methyl-3-methylsulfanyl-8a,8b-dihydro-5<i>H</i>-1-oxa-2,4-diazaacenaphthylene |
| Authors of publication | Abou, Akoun; Bamba, Fanté; Marrot, Jérôme; Yaya, Soro; Coustard, Jean-Marie |
| Journal of publication | IUCrData |
| Year of publication | 2021 |
| Journal volume | 6 |
| Journal issue | 6 |
| Pages of publication | x210674 |
| a | 8.0175 ± 0.0002 Å |
| b | 14.4611 ± 0.0003 Å |
| c | 18.5612 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2152.02 ± 0.08 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0534 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for significantly intense reflections | 0.113 |
| Weighted residual factors for all reflections included in the refinement | 0.1293 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 266845 (current) | 2021-07-01 | cif/ hkl/ Adding structures of 1563819 via cif-deposit CGI script. |
1563819.cif 1563819.hkl |
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Users of the data should acknowledge the original authors of the
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