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Information card for entry 7112525
Preview
| Coordinates | 7112525.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H34 N2 O12 S2 |
|---|---|
| Calculated formula | C28 H34 N2 O12 S2 |
| Title of publication | Valine sulfonamidecinnamic acid asymmetric crystal reactions. |
| Authors of publication | Wheeler, Kraig A.; Malehorn, Steven H.; Egan, Annie E. |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2012 |
| Journal volume | 48 |
| Journal issue | 4 |
| Pages of publication | 519 - 521 |
| a | 7.4391 ± 0.0003 Å |
| b | 7.6719 ± 0.0003 Å |
| c | 15.0529 ± 0.0007 Å |
| α | 88.371 ± 0.003° |
| β | 85.421 ± 0.003° |
| γ | 61.552 ± 0.002° |
| Cell volume | 752.91 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0888 |
| Residual factor for significantly intense reflections | 0.0751 |
| Weighted residual factors for significantly intense reflections | 0.1959 |
| Weighted residual factors for all reflections included in the refinement | 0.2093 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.157 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7112525.cif |
| 180239 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/25. |
7112525.cif |
| 110800 | 2014-04-20 | cif/ Adding structures of 7112524, 7112525, 7112526, 7112527 via cif-deposit CGI script. |
7112525.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.