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Information card for entry 4036454
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 4036454.cif |
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Original paper (by DOI) | HTML |
Formula | C10 H14 Br2 O3 |
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Calculated formula | C10 H14 Br2 O3 |
SMILES | Br[C@]1(C)[C@@H]2COC[C@H]2[C@H](C(=O)O)C[C@H]1Br.Br[C@@]1(C)[C@H]2COC[C@@H]2[C@@H](C(=O)O)C[C@@H]1Br |
Title of publication | Medium-Ring Effects on the Endo/Exo Selectivity of the Organocatalytic Intramolecular Diels-Alder Reaction. |
Authors of publication | Hooper, Joel F.; James, Natalie C.; Bozkurt, Esra; Aviyente, Viktorya; White, Jonathan M.; Holland, Mareike C.; Gilmour, Ryan; Holmes, Andrew B.; Houk, K. N. |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2015 |
Journal volume | 80 |
Journal issue | 24 |
Pages of publication | 12058 - 12075 |
a | 6.1597 ± 0.0012 Å |
b | 24.878 ± 0.005 Å |
c | 7.5576 ± 0.0015 Å |
α | 90° |
β | 111.066 ± 0.003° |
γ | 90° |
Cell volume | 1080.7 ± 0.4 Å3 |
Cell temperature | 130 ± 0.2 K |
Ambient diffraction temperature | 130 ± 0.2 K |
Number of distinct elements | 4 |
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 | 0.0372 |
Residual factor for significantly intense reflections | 0.03 |
Weighted residual factors for significantly intense reflections | 0.0726 |
Weighted residual factors for all reflections included in the refinement | 0.0747 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
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/4036454.html
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Users of the data should acknowledge the original authors of the
structural data.