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Information card for entry 8102194
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| Coordinates | 8102194.cif |
|---|---|
| External links | ChemSpider; PubChem |
| Chemical name | 3-[(2,2-dimethylchroman-6-yl)carbonylamino]-7-hydroxy-8-methyl-2-oxo-2H- chromen-4-yle toluene-4-sulfonate |
|---|---|
| Formula | C29 H27 N O8 S |
| Calculated formula | C29 H27 N O8 S |
| SMILES | Oc1ccc2c(c1C)oc(=O)c(c2OS(=O)(=O)c1ccc(cc1)C)NC(=O)c1ccc2c(c1)CCC(O2)(C)C |
| Title of publication | Crystal structure of 3-((2,2-dimethylchroman-6-yl)carbonylamino)-7-hydroxy-8-methyl-2-oxo-2H-chromen-4-yl toluene-4-sulfonate, C29H27NO8S |
| Authors of publication | Gaelle Le Bras; Alain Bekaert; Bernard Viossat; Jean-François Peyrat; Mouad Alami; Jean Daniel Brion; Pascale Lemoine |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2008 |
| Journal volume | 223 |
| Journal issue | 1 |
| Pages of publication | 16 |
| a | 12.751 ± 0.001 Å |
| b | 12.825 ± 0.001 Å |
| c | 17.8 ± 0.001 Å |
| α | 90° |
| β | 111.51 ± 0.01° |
| γ | 90° |
| Cell volume | 2708.1 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.116 |
| Residual factor for significantly intense reflections | 0.057 |
| Weighted residual factors for significantly intense reflections | 0.1455 |
| Weighted residual factors for all reflections included in the refinement | 0.1765 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.871 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8102194.cif |
| 202018 | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8102194.cif |
| 176728 | 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. |
8102194.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102194.cif |
| 12933 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102194 via cif-deposit CGI script. |
8102194.cif |
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