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Information card for entry 4022347
Preview
Coordinates | 4022347.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | S-(3-cyclohexenyl)-2-phenylthiocarbamoyl-2-methyl-trans-perhydroquinoxalin-3-one |
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Formula | C22 H29 N3 O S |
Calculated formula | C22 H29 N3 O S |
SMILES | S(C(=N\c1ccccc1)/[C@]1(C(=O)N[C@@H]2CCCC[C@H]2N1)C)[C@H]1C=CCCC1.S(C(=N\c1ccccc1)/[C@@]1(C(=O)N[C@H]2CCCC[C@@H]2N1)C)[C@@H]1C=CCCC1 |
Title of publication | Synthesis of 1,4-Diazines by Ring Expansion of 1,3-Diazines |
Authors of publication | Barbara Zaleska; Robert Socha; Marcin Karelus; Edward Szneler; Jacek Grochowski; Paweł Serda |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2003 |
Journal volume | 68 |
Pages of publication | 2334 - 2337 |
a | 9.47 ± 0.0002 Å |
b | 9.719 ± 0.0002 Å |
c | 12.969 ± 0.0003 Å |
α | 71.233 ± 0.001° |
β | 75.719 ± 0.001° |
γ | 68.799 ± 0.001° |
Cell volume | 1042.15 ± 0.04 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 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 | 0.0733 |
Residual factor for significantly intense reflections | 0.0455 |
Weighted residual factors for significantly intense reflections | 0.1026 |
Weighted residual factors for all reflections included in the refinement | 0.1152 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
Diffraction radiation wavelength | 0.7107 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4022347.html
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Users of the data should acknowledge the original authors of the
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