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Information card for entry 2020481
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Coordinates | 2020481.cif |
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Structure factors | 2020481.hkl |
Original IUCr paper | HTML |
Common name | (4-methylsulfonyl-2-nitrophenyl)-N-L-phenylalanine |
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Chemical name | <i>N</i>-(4-Methylsulfonyl-2-nitrophenyl)-<i>L</i>-phenylalanine |
Formula | C16 H16 N2 O6 S |
Calculated formula | C16 H16 N2 O6 S |
SMILES | S(=O)(=O)(c1cc(N(=O)=O)c(N[C@H](C(=O)O)Cc2ccccc2)cc1)C |
Title of publication | Two <i>N</i>-(2-phenylethyl)nitroaniline derivatives as precursors for slow and sustained nitric oxide release agents |
Authors of publication | Badour, Alec R.; Wisniewski, John A.; Mohanty, Dillip K.; Squattrito, Philip J. |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2016 |
Journal volume | 72 |
Journal issue | 5 |
Pages of publication | 405 - 410 |
a | 21.26 ± 0.003 Å |
b | 5.7264 ± 0.0006 Å |
c | 14.2762 ± 0.0016 Å |
α | 90° |
β | 103.456 ± 0.007° |
γ | 90° |
Cell volume | 1690.3 ± 0.4 Å3 |
Cell temperature | 173 K |
Ambient diffraction temperature | 173 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 | 0.0476 |
Residual factor for significantly intense reflections | 0.0385 |
Weighted residual factors for significantly intense reflections | 0.088 |
Weighted residual factors for all reflections included in the refinement | 0.0923 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
Diffraction radiation wavelength | 0.71075 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
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The link is: https://www.crystallography.net/2020481.html
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