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Information card for entry 7051960
Preview
| Coordinates | 7051960.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C15 H13 N O6 S |
|---|---|
| Calculated formula | C15 H13 N O6 S |
| SMILES | S1(=O)(=O)c2c(cccc2)C(=O)N(c2c1cccc2)CC(=O)O.O |
| Title of publication | Investigation on the flexibility of chiral tricyclic derivatives |
| Authors of publication | Altamura, Maria; Dapporto, Paolo; Guidi, Antonio; Harmat, Nicholas J. S.; Jierry, Loïc; Libralesso, Elisa; Paoli, Paola; Rossi, Patrizia |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2008 |
| Journal volume | 32 |
| Journal issue | 9 |
| Pages of publication | 1617 |
| a | 8.117 ± 0.001 Å |
| b | 8.432 ± 0.001 Å |
| c | 11.705 ± 0.002 Å |
| α | 108.32 ± 0.01° |
| β | 90.98 ± 0.01° |
| γ | 99.13 ± 0.01° |
| Cell volume | 748.96 ± 0.19 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.0507 |
| Residual factor for significantly intense reflections | 0.0415 |
| Weighted residual factors for significantly intense reflections | 0.1159 |
| Weighted residual factors for all reflections included in the refinement | 0.1249 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.112 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7051960.cif |
| 180073 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/19. |
7051960.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7051960.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7051960.cif |
| 1173 | 2010-05-16 | cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing. | 7051960.cif |
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