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Information card for entry 2017797
Preview
Coordinates | 2017797.cif |
---|---|
Structure factors | 2017797.hkl |
Original IUCr paper | HTML |
Chemical name | (5a<i>R</i>*,11b<i>R</i>*)-9-methoxy-3,8,11b-trimethyl- 5,6,7,11b-tetrahydro-1<i>H</i>-pentaleno[1,6a-<i>a</i>]naphthalen- 4(2<i>H</i>)-one |
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Formula | C20 H24 O2 |
Calculated formula | C20 H24 O2 |
SMILES | O=C1C(=C2CC[C@]3([C@]2(C1)CCc1c(c(OC)ccc31)C)C)C.O=C1C(=C2CC[C@@]3([C@@]2(C1)CCc1c(c(OC)ccc31)C)C)C |
Title of publication | A tetrahydropentaleno[1,6a-<i>a</i>]naphthalen-4(2<i>H</i>)-one of defined relative stereochemistry for use towards Agariblazeispirol C |
Authors of publication | Kennedy, Alan R.; Kerr, William J.; Paterson, Laura C.; Sutherland, Andrew |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2010 |
Journal volume | 66 |
Journal issue | 9 |
Pages of publication | o473 - o474 |
a | 10.4995 ± 0.0004 Å |
b | 15.4913 ± 0.0005 Å |
c | 9.8227 ± 0.0003 Å |
α | 90° |
β | 101.117 ± 0.003° |
γ | 90° |
Cell volume | 1567.69 ± 0.09 Å3 |
Cell temperature | 123 ± 2 K |
Ambient diffraction temperature | 123 ± 2 K |
Number of distinct elements | 3 |
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 | 0.0865 |
Residual factor for significantly intense reflections | 0.0467 |
Weighted residual factors for significantly intense reflections | 0.091 |
Weighted residual factors for all reflections included in the refinement | 0.1 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.96 |
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/2017797.html
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