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Information card for entry 2018181
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Coordinates | 2018181.cif |
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Structure factors | 2018181.hkl |
Original IUCr paper | HTML |
Chemical name | (±)-3-<i>exo</i>,6-<i>exo</i>-dibromo-6-<i>endo</i>-nitro-5-<i>exo</i>- phenylbicyclo[2.2.1]heptan-2-<i>endo</i>-ol |
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Formula | C13 H13 Br2 N O3 |
Calculated formula | C13 H13 Br2 N O3 |
SMILES | [C@H]12[C@H]([C@@]([C@H]([C@@H]([C@H]1Br)O)C2)(N(=O)=O)Br)c1ccccc1.[C@@H]12[C@@H]([C@]([C@@H]([C@H]([C@@H]1Br)O)C2)(N(=O)=O)Br)c1ccccc1 |
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 | 15.945 ± 0.002 Å |
b | 6.7578 ± 0.001 Å |
c | 13.194 ± 0.002 Å |
α | 90° |
β | 107.655 ± 0.009° |
γ | 90° |
Cell volume | 1354.7 ± 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 | 0.029 |
Residual factor for significantly intense reflections | 0.0222 |
Weighted residual factors for significantly intense reflections | 0.0508 |
Weighted residual factors for all reflections included in the refinement | 0.0523 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
Diffraction radiation wavelength | 0.71073 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/2018181.html
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