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Information card for entry 1519179
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Coordinates | 1519179.cif |
---|
Formula | C14 H24 Br N O2 Si |
---|---|
Calculated formula | C14 H24 Br N O2 Si |
SMILES | Br[C@H]1[C@H]2[C@@H](C[C@@H]1O)[C@@](O[Si](C)(C)C(C)(C)C)(C2)C#N.Br[C@@H]1[C@@H]2[C@H](C[C@H]1O)[C@](O[Si](C)(C)C(C)(C)C)(C2)C#N |
Title of publication | 2-Bromo-3-hydroxy-6-cyano-6-(t-butyldimethylsiloxy)bicyclo(3.2.0)heptane |
Authors of publication | Roberts, S. M.; Hursthouse, Michael B.; Coles, Simon J.; Barkley, J. V.; Gregory, R. J. H.; Hibbs, D. E. |
Journal of publication | Crystal Structure Report Archive |
Year of publication | 1997 |
Pages of publication | 105 |
a | 6.09 ± 0.001 Å |
b | 8.114 ± 0.002 Å |
c | 18.467 ± 0.004 Å |
α | 101.11 ± 0.03° |
β | 95.3 ± 0.03° |
γ | 106.29 ± 0.03° |
Cell volume | 849 ± 0.4 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0515 |
Residual factor for significantly intense reflections | 0.0343 |
Weighted residual factors for all reflections | 0.0671 |
Weighted residual factors for significantly intense reflections | 0.0643 |
Goodness-of-fit parameter for all reflections | 0.73 |
Goodness-of-fit parameter for significantly intense reflections | 0.843 |
Diffraction radiation wavelength | 0.71069 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1519179.cif |
135495 | 2015-05-04 | cif/ Adding structures of 1519179 via cif-deposit CGI script. |
1519179.cif |
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Users of the data should acknowledge the original authors of the
structural data.