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Information card for entry 1504642
Preview
Coordinates | 1504642.cif |
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Original paper (by DOI) | HTML |
Formula | C18 H25 N O2 S |
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Calculated formula | C18 H25 N O2 S |
SMILES | S(=O)(N[C@@H]([C@@H]1CC=CC=C1)c1ccc(cc1)OC)C(C)(C)C |
Title of publication | Desymmetrization of metallated cyclohexadienes with chiral N-tert-butanesulfinyl imines. |
Authors of publication | Maji, Modhu Sudan; Fröhlich, Roland; Studer, Armido |
Journal of publication | Organic letters |
Year of publication | 2008 |
Journal volume | 10 |
Journal issue | 9 |
Pages of publication | 1847 - 1850 |
a | 5.4766 ± 0.0001 Å |
b | 11.8487 ± 0.0001 Å |
c | 26.9318 ± 0.0001 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1747.62 ± 0.04 Å3 |
Cell temperature | 223 ± 2 K |
Ambient diffraction temperature | 223 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0645 |
Residual factor for significantly intense reflections | 0.051 |
Weighted residual factors for significantly intense reflections | 0.1103 |
Weighted residual factors for all reflections included in the refinement | 0.1201 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1504642.cif |
120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504642.cif |
42247 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504642 via cif-deposit CGI script. |
1504642.cif |
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Users of the data should acknowledge the original authors of the
structural data.