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Information card for entry 7108372
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Coordinates | 7108372.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | Peptide |
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Formula | C20 H20 Br N3 O4 |
Calculated formula | C20 H20 Br N3 O4 |
SMILES | Brc1ccc(NC(=O)[C@H]2N(C(=O)c3c(NC(=O)OC)cccc3)CCC2)cc1 |
Title of publication | An unusual conformational similarity of two peptide folds featuring sulfonamide and carboxamide on the backbone |
Authors of publication | Kuruppanthara N. Vijayadas; Hilda C. Davis; Amol S. Kotmale; Rupesh L. Gawade; Vedavati G. Puranik; Pattuparambil R. Rajamohanan; Gangadhar J. Sanjayan |
Journal of publication | Chem.Commun. |
Year of publication | 2012 |
Journal volume | 48 |
Pages of publication | 9747 |
a | 11.3493 ± 0.0002 Å |
b | 6.9182 ± 0.0001 Å |
c | 13.3601 ± 0.0003 Å |
α | 90° |
β | 104.616 ± 0.001° |
γ | 90° |
Cell volume | 1015.04 ± 0.03 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 5 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0504 |
Residual factor for significantly intense reflections | 0.0368 |
Weighted residual factors for significantly intense reflections | 0.087 |
Weighted residual factors for all reflections included in the refinement | 0.0927 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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