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Information card for entry 4034819
Preview
Coordinates | 4034819.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C21 H24 N2 O8 |
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Calculated formula | C21 H25 N2 O8 |
SMILES | O=C1N([C@@H](c2cc(OC)c(OC)cc2)[C@@H](NC1)C(=O)OC)c1cc2OCOc2cc1.O.O=C1N([C@H](c2cc(OC)c(OC)cc2)[C@H](NC1)C(=O)OC)c1cc2OCOc2cc1.O |
Title of publication | Bicyclic Piperazine Mimetics of the Peptide β-Turn Assembled via the Castagnoli-Cushman Reaction. |
Authors of publication | Usmanova, Liliia; Dar'in, Dmitry; Novikov, Mikhail S.; Gureev, Maxim; Krasavin, Mikhail |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2018 |
Journal volume | 83 |
Journal issue | 10 |
Pages of publication | 5859 - 5868 |
a | 6.8791 ± 0.0003 Å |
b | 16.782 ± 0.0007 Å |
c | 8.8948 ± 0.0004 Å |
α | 90° |
β | 95.33 ± 0.004° |
γ | 90° |
Cell volume | 1022.42 ± 0.08 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 7 |
Hermann-Mauguin space group symbol | P 1 c 1 |
Hall space group symbol | P -2yc |
Residual factor for all reflections | 0.0377 |
Residual factor for significantly intense reflections | 0.0342 |
Weighted residual factors for significantly intense reflections | 0.0796 |
Weighted residual factors for all reflections included in the refinement | 0.0823 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
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/4034819.html
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Users of the data should acknowledge the original authors of the
structural data.