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Information card for entry 4118233
Preview
Coordinates | 4118233.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C9 H15 Br O2 |
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Calculated formula | C9 H15 Br O2 |
SMILES | C1(=O)CC[C@@H]([C@H](C(C)(C)C)Br)O1 |
Title of publication | Bifunctional Catalyst Promotes Highly Enantioselective Bromolactonizations To Generate Stereogenic C-Br Bonds |
Authors of publication | Daniel H. Paull; Chao Fang; James R. Donald; Andrew D. Pansick; Stephen F. Martin |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2012 |
Journal volume | 134 |
Pages of publication | 11128 - 11131 |
a | 6.3044 ± 0.0012 Å |
b | 9.775 ± 0.002 Å |
c | 16.431 ± 0.003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1012.6 ± 0.3 Å3 |
Cell temperature | 153 ± 2 K |
Ambient diffraction temperature | 153 ± 2 K |
Number of distinct elements | 4 |
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 | 0.0394 |
Residual factor for significantly intense reflections | 0.0354 |
Weighted residual factors for significantly intense reflections | 0.083 |
Weighted residual factors for all reflections included in the refinement | 0.0852 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
Diffraction radiation wavelength | 0.71075 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
178953 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/82. |
4118233.cif |
75756 | 2013-03-13 | cif/ Adding structures of 4118233 via cif-deposit CGI script. |
4118233.cif |
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