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Information card for entry 8101950
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| Coordinates | 8101950.cif |
|---|
| Chemical name | cis-4-tert-butyl-2-(4-nitro-phenylsulfonyl)cyclohexanone |
|---|---|
| Formula | C16 H21 N O5 S |
| Calculated formula | C16 H21 N O5 S |
| SMILES | S(=O)(=O)([C@@H]1C(=O)CC[C@@H](C1)C(C)(C)C)c1ccc(N(=O)=O)cc1.S(=O)(=O)([C@H]1C(=O)CC[C@H](C1)C(C)(C)C)c1ccc(N(=O)=O)cc1 |
| Title of publication | Crystal structure of cis-4-tert-butyl-2-(4-nitrophenylsulfonyl)cyclohexanone, C~16~H~21~NO~5~S |
| Authors of publication | Zukerman-Schpector, J.; Maganhi, S.; Olivato, P. R.; Vinhato, E. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2006 |
| Journal volume | 221 |
| Journal issue | 2 |
| Pages of publication | 165 - 166 |
| a | 7.3395 ± 0.0009 Å |
| b | 11.103 ± 0.001 Å |
| c | 11.391 ± 0.001 Å |
| α | 107.933 ± 0.009° |
| β | 95.12 ± 0.01° |
| γ | 99.96 ± 0.01° |
| Cell volume | 859.73 ± 0.16 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1564 |
| Residual factor for significantly intense reflections | 0.0622 |
| Weighted residual factors for significantly intense reflections | 0.1669 |
| Weighted residual factors for all reflections included in the refinement | 0.2176 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176728 (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 8. |
8101950.cif |
| 107948 | 2014-03-25 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8101950.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101950.cif |
| 12689 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8101950 via cif-deposit CGI script. |
8101950.cif |
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