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Information card for entry 2018184
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Coordinates | 2018184.cif |
---|---|
Structure factors | 2018184.hkl |
Original IUCr paper | HTML |
Chemical name | (±)-methyl 3-<i>exo</i>,6-<i>exo</i>-dibromo-5-<i>endo</i>-hydroxy-3-<i>endo</i>-nitro- 7-oxabicyclo[2.2.1]heptane-2-<i>exo</i>-carboxylate |
---|---|
Formula | C8 H9 Br2 N O6 |
Calculated formula | C8 H9 Br2 N O6 |
SMILES | [C@H]12[C@H]([C@@]([C@H]([C@@H]([C@H]1Br)O)O2)(N(=O)=O)Br)C(=O)OC.[C@@H]12[C@@H]([C@]([C@@H]([C@H]([C@@H]1Br)O)O2)(N(=O)=O)Br)C(=O)OC |
Title of publication | Extensive hydrogen and halogen bonding, and absence of intramolecular hydrogen bonding between alcohol and nitro groups in a series of <i>endo</i>-nitronorbornanol compounds |
Authors of publication | Lemmerer, Andreas; Michael, Joseph P. |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2011 |
Journal volume | 67 |
Journal issue | 8 |
Pages of publication | o288 - o293 |
a | 7.8071 ± 0.0013 Å |
b | 22.76 ± 0.004 Å |
c | 6.7673 ± 0.001 Å |
α | 90° |
β | 110.32 ± 0.01° |
γ | 90° |
Cell volume | 1127.6 ± 0.3 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0375 |
Residual factor for significantly intense reflections | 0.0324 |
Weighted residual factors for significantly intense reflections | 0.0741 |
Weighted residual factors for all reflections included in the refinement | 0.0756 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.22 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2018184.html
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