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Information card for entry 4122644
Preview
Coordinates | 4122644.cif |
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Original paper (by DOI) | HTML |
Formula | C21 H18 Br Cl2 N O3 |
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Calculated formula | C21 H18 Br Cl2 N O3 |
SMILES | Brc1ccc([C@]2(O)N(C(=O)[C@]3(C2)C(=O)CCCC3)c2cc(Cl)c(Cl)cc2)cc1 |
Title of publication | Asymmetric α-Photoalkylation of β-Ketocarbonyls by Primary Amine Catalysis: Facile Access to Acyclic All-Carbon Quaternary Stereocenters. |
Authors of publication | Zhu, Yunbo; Zhang, Long; Luo, Sanzhong |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2014 |
Journal volume | 136 |
Journal issue | 42 |
Pages of publication | 14642 - 14645 |
a | 6.7094 ± 0.0015 Å |
b | 15.687 ± 0.004 Å |
c | 19.052 ± 0.004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2005.2 ± 0.8 Å3 |
Cell temperature | 173.15 K |
Ambient diffraction temperature | 173.15 K |
Number of distinct elements | 6 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0346 |
Residual factor for significantly intense reflections | 0.0332 |
Weighted residual factors for significantly intense reflections | 0.0785 |
Weighted residual factors for all reflections included in the refinement | 0.0796 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
179028 (current) | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/26. |
4122644.cif |
127115 | 2014-11-12 | cif/ Updating files of 4122644 Original log message: Adding full bibliography for 4122644.cif. |
4122644.cif |
124072 | 2014-09-20 | cif/ Adding structures of 4122644 via cif-deposit CGI script. |
4122644.cif |
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Users of the data should acknowledge the original authors of the
structural data.