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Information card for entry 1543741
Preview
Coordinates | 1543741.cif |
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Original paper (by DOI) | HTML |
Formula | C18 H22 Cl N O2 |
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Calculated formula | C18 H22 Cl N O2 |
SMILES | Clc1nc2c(cc1[C@@H](O)[C@H](C=C)CCCC)cc(OC)cc2.Clc1nc2c(cc1[C@H](O)[C@@H](C=C)CCCC)cc(OC)cc2 |
Title of publication | A multicomponent approach for the preparation of homoallylic alcohols |
Authors of publication | Poh, Jian-Siang; Lau, Shing-Hing; Dykes, Iain G.; Tran, Duc N.; Battilocchio, Claudio; Ley, Steven V. |
Journal of publication | Chem. Sci. |
Year of publication | 2016 |
Journal volume | 7 |
Journal issue | 11 |
Pages of publication | 6803 |
a | 9.4679 ± 0.0001 Å |
b | 11.3192 ± 0.0002 Å |
c | 16.4547 ± 0.0003 Å |
α | 90.276 ± 0.001° |
β | 105.53 ± 0.001° |
γ | 90.509 ± 0.001° |
Cell volume | 1698.94 ± 0.05 Å3 |
Cell temperature | 180 ± 2 K |
Ambient diffraction temperature | 180 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0505 |
Residual factor for significantly intense reflections | 0.0386 |
Weighted residual factors for significantly intense reflections | 0.0894 |
Weighted residual factors for all reflections included in the refinement | 0.0962 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
188064 (current) | 2016-11-08 | cif/ Updating files of 1543741 Original log message: Adding full bibliography for 1543741.cif. |
1543741.cif |
184695 | 2016-07-28 | cif/ Adding structures of 1543741 via cif-deposit CGI script. |
1543741.cif |
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Users of the data should acknowledge the original authors of the
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