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Information card for entry 7243415
Preview
Coordinates | 7243415.cif |
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Original paper (by DOI) | HTML |
Formula | C13 H15 N5 O S |
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Calculated formula | C13 H15 N5 O S |
SMILES | S1\C(N[C@H]2N(C(=O)N([C@@H]12)C)C)=N/N=C/c1ccccc1.S1\C(N[C@@H]2N(C(=O)N([C@H]12)C)C)=N/N=C/c1ccccc1 |
Title of publication | Dimroth-type N/S-interchange of N-aminothioglycolurils in the synthesis of 2-hydrazonoimidazo[4,5-d]thiazolones |
Authors of publication | Vinogradova, Ekaterina E.; Gazieva, Galina A.; Izmest'ev, Alexei N.; Karnoukhova, Valentina A.; Kravchenko, Angelina N. |
Journal of publication | RSC Advances |
Year of publication | 2021 |
Journal volume | 11 |
Journal issue | 45 |
Pages of publication | 28395 - 28400 |
a | 9.7481 ± 0.0005 Å |
b | 9.6628 ± 0.0004 Å |
c | 30.3545 ± 0.0014 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2859.2 ± 0.2 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 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 | 0.0723 |
Residual factor for significantly intense reflections | 0.0418 |
Weighted residual factors for significantly intense reflections | 0.0926 |
Weighted residual factors for all reflections included in the refinement | 0.1106 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
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268180 (current) | 2021-08-24 | cif/ Adding structures of 7243414, 7243415 via cif-deposit CGI script. |
7243415.cif |
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Users of the data should acknowledge the original authors of the
structural data.