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Information card for entry 7112365
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 7112365.cif |
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Original paper (by DOI) | HTML |
Formula | C20 H25 N5 O2 S |
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Calculated formula | C20 H25 N5 O2 S |
SMILES | S=C(NNC(=O)[C@@H](NC(=O)CN(C)C)Cc1ccccc1)Nc1ccccc1 |
Title of publication | β-Turn structure in glycinylphenylalanine dipeptide based N-amidothioureas |
Authors of publication | Yan, Xiao-Sheng; Wu, Kun; Yuan, Yuan; Zhan, Ying; Wang, Jin-He; Li, Zhao; Jiang, Yun-Bao |
Journal of publication | Chemical Communications (Cambridge, United Kingdom) |
Year of publication | 2013 |
Journal volume | 49 |
Journal issue | 79 |
Pages of publication | 8943 - 8945 |
a | 8.7524 ± 0.0004 Å |
b | 15.1376 ± 0.0007 Å |
c | 15.8697 ± 0.0008 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2102.58 ± 0.17 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0411 |
Residual factor for significantly intense reflections | 0.036 |
Weighted residual factors for significantly intense reflections | 0.104 |
Weighted residual factors for all reflections included in the refinement | 0.1088 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.814 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7112365.html
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Users of the data should acknowledge the original authors of the
structural data.