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Information card for entry 4114434
Preview
Coordinates | 4114434.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C18 H22 O2 S |
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Calculated formula | C18 H22 O2 S |
SMILES | S([C@H]1CC[C@@H]2[C@]3(O[C@@H]1C(=O)C3)CCC2)c1ccc(cc1)C.S([C@@H]1CC[C@H]2[C@@]3(O[C@H]1C(=O)C3)CCC2)c1ccc(cc1)C |
Title of publication | Cyclooctanoid Ring Systems from Mixed Acetals via Heteroatom-Assisted [1,2]-Shift of Oxonium Ylides |
Authors of publication | Fredrik P. Marmsäter; Graham K. Murphy; F. G. West |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2003 |
Journal volume | 125 |
Pages of publication | 14724 - 14725 |
a | 17.001 ± 0.004 Å |
b | 23.958 ± 0.005 Å |
c | 7.6869 ± 0.0016 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3131 ± 1.2 Å3 |
Cell temperature | 193 ± 2 K |
Ambient diffraction temperature | 193 ± 2 K |
Number of distinct elements | 4 |
Space group number | 56 |
Hermann-Mauguin space group symbol | P c c n |
Hall space group symbol | -P 2ab 2ac |
Residual factor for all reflections | 0.1321 |
Residual factor for significantly intense reflections | 0.0727 |
Weighted residual factors for significantly intense reflections | 0.1433 |
Weighted residual factors for all reflections included in the refinement | 0.1674 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
178915 (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 4/11/44. |
4114434.cif |
120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4114434.cif |
67755 | 2012-10-03 | cif/ Adding structures of 4114434 via cif-deposit CGI script. |
4114434.cif |
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Users of the data should acknowledge the original authors of the
structural data.