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Information card for entry 7154290
Preview
Coordinates | 7154290.cif |
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Original paper (by DOI) | HTML |
Formula | C21 H32 N4 O6 S2 |
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Calculated formula | C21 H32 N4 O6 S2 |
SMILES | S(=O)(=O)(N1[C@@H](CCC1)C(=O)NCC(C)C)c1c(NC(=O)[C@H]2N(S(=O)(=O)C)CCC2)cccc1 |
Title of publication | Reversal of H-bonding direction by N-sulfonation in a synthetic reverse-turn peptide motif. |
Authors of publication | Vijayadas, Kuruppanthara N.; Kotmale, Amol S.; Thorat, Shridhar H.; Gonnade, Rajesh G.; Nair, Roshna V.; Rajamohanan, Pattuparambil R.; Sanjayan, Gangadhar J. |
Journal of publication | Organic & biomolecular chemistry |
Year of publication | 2015 |
Journal volume | 13 |
Journal issue | 10 |
Pages of publication | 3064 - 3069 |
a | 18.6244 ± 0.0011 Å |
b | 8.4267 ± 0.0004 Å |
c | 16.0611 ± 0.0008 Å |
α | 90° |
β | 93.118 ± 0.005° |
γ | 90° |
Cell volume | 2516.9 ± 0.2 Å3 |
Cell temperature | 297 ± 2 K |
Ambient diffraction temperature | 297 ± 2 K |
Number of distinct elements | 5 |
Space group number | 5 |
Hermann-Mauguin space group symbol | C 1 2 1 |
Hall space group symbol | C 2y |
Residual factor for all reflections | 0.0474 |
Residual factor for significantly intense reflections | 0.043 |
Weighted residual factors for significantly intense reflections | 0.1128 |
Weighted residual factors for all reflections included in the refinement | 0.1171 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
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/7154290.html
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Users of the data should acknowledge the original authors of the
structural data.