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Information card for entry 2006299
Preview
Coordinates | 2006299.cif |
---|---|
Structure factors | 2006299.hkl |
Original IUCr paper | HTML |
Chemical name | cis-1-Cyclohexyl-6-methylene-3,5,6,6a-tetrahydro-1H-cyclopenta[c]furan- 4-methyl 3'5'-Dintrobenzoate |
---|---|
Formula | C22 H24 N2 O7 |
Calculated formula | C22 H24 N2 O7 |
SMILES | O1[C@@H]([C@@H]2C(=C(CC2=C)COC(=O)c2cc(N(=O)=O)cc(N(=O)=O)c2)C1)C1CCCCC1.O1[C@H]([C@H]2C(=C(CC2=C)COC(=O)c2cc(N(=O)=O)cc(N(=O)=O)c2)C1)C1CCCCC1 |
Title of publication | (<i>cis</i>-1-Cyclohexyl-6-methylene-3,5,6,6a-tetrahydro-1<i>H</i>-cyclopenta[<i>c</i>]furan-4-yl)methyl 3,5-Dinitrobenzoate |
Authors of publication | Lautens, Mark; Lough, Alan J.; Ren, Yi |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 1997 |
Journal volume | 53 |
Journal issue | 7 |
Pages of publication | 936 - 938 |
a | 17.489 ± 0.01 Å |
b | 5.415 ± 0.004 Å |
c | 21.805 ± 0.012 Å |
α | 90° |
β | 95.08 ± 0.02° |
γ | 90° |
Cell volume | 2057 ± 2 Å3 |
Cell temperature | 178 ± 2 K |
Ambient diffraction temperature | 178 ± 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 | 0.216 |
Residual factor for significantly intense reflections | 0.076 |
Weighted residual factors for all reflections | 0.1038 |
Weighted residual factors for significantly intense reflections | 0.0832 |
Goodness-of-fit parameter for all reflections | 1.141 |
Goodness-of-fit parameter for significantly intense reflections | 1.65 |
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/2006299.html
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