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Information card for entry 4026599
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Coordinates | 4026599.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | (4S,4aS,10bR)-4-(4-bromophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene |
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Formula | C19 H19 Br O |
Calculated formula | C19 H19 Br O |
SMILES | Brc1ccc([C@@H]2[C@H]3CCc4c(cccc4)[C@@H]3CCO2)cc1.Brc1ccc([C@H]2[C@@H]3CCc4c(cccc4)[C@H]3CCO2)cc1 |
Title of publication | Tandem Prins/Friedel-Crafts Cyclization for Stereoselective Synthesis of Heterotricyclic Systems |
Authors of publication | B. V. Subba Reddy; Prashant Borkar; J. S. Yadav; B. Sridhar; René Grée |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2011 |
Journal volume | 76 |
Pages of publication | 7677 - 7690 |
a | 8.5484 ± 0.0007 Å |
b | 11.9015 ± 0.001 Å |
c | 17.2138 ± 0.0014 Å |
α | 98.08 ± 0.001° |
β | 103.382 ± 0.001° |
γ | 106.809 ± 0.001° |
Cell volume | 1590 ± 0.2 Å3 |
Cell temperature | 294 ± 2 K |
Ambient diffraction temperature | 294 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0882 |
Residual factor for significantly intense reflections | 0.051 |
Weighted residual factors for significantly intense reflections | 0.1429 |
Weighted residual factors for all reflections included in the refinement | 0.1726 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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