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Information card for entry 7152144
Preview
Coordinates | 7152144.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | (4R,4aR,10bS)-4-(4-methoxyphenyl)-2,4,4a,5,6,10b-hexahydro-1H- benzo[f]isochromene |
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Formula | C20 H22 O2 |
Calculated formula | C20 H22 O2 |
SMILES | c12ccccc1[C@@H]1CCO[C@@H]([C@@H]1CC2)c1ccc(cc1)OC.c12ccccc1[C@H]1CCO[C@H]([C@H]1CC2)c1ccc(cc1)OC |
Title of publication | Oxidative Prins and Prins/Friedel-Crafts cyclizations for the stereoselective synthesis of dioxabicycles and hexahydro-1H-benzo[f]isochromenes via the benzylic C-H activation. |
Authors of publication | Subba Reddy, B. V.; Borkar, Prashant; Yadav, J. S.; Purushotham Reddy, P.; Kunwar, A. C.; Sridhar, B.; Grée, René |
Journal of publication | Organic & biomolecular chemistry |
Year of publication | 2012 |
Journal volume | 10 |
Journal issue | 7 |
Pages of publication | 1349 - 1358 |
a | 18.554 ± 0.004 Å |
b | 6.256 ± 0.0015 Å |
c | 13.851 ± 0.003 Å |
α | 90° |
β | 100.778 ± 0.004° |
γ | 90° |
Cell volume | 1579.4 ± 0.6 Å3 |
Cell temperature | 294 ± 2 K |
Ambient diffraction temperature | 294 ± 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 | 0.0798 |
Residual factor for significantly intense reflections | 0.0554 |
Weighted residual factors for significantly intense reflections | 0.1105 |
Weighted residual factors for all reflections included in the refinement | 0.1233 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.12 |
Diffraction radiation probe | x-ray |
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/7152144.html
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