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Information card for entry 8102213
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| Coordinates | 8102213.cif |
|---|---|
| External links | ChemSpider; PubChem |
| Chemical name | 2-((3-oxo-1,3-dihydro-2-benzofuran-5-yl)methyl)-1H-isoindole-1,3(2H)-dione |
|---|---|
| Formula | C17 H11 N O4 |
| Calculated formula | C17 H11 N O4 |
| SMILES | O=C1N(C(=O)c2c1cccc2)Cc1cc2C(=O)OCc2cc1 |
| Title of publication | Crystal structure of 2-((3-oxo-1,3-dihydro-2-benzofuran-5-yl)methyl)-1H-isoindole-1,3(2H)-dione, C17H11NO4, a triclinic polymorph |
| Authors of publication | Junyan Wang; Dave M. Johnson; Edward R. T. Tiekink |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2008 |
| Journal volume | 223 |
| Journal issue | 1 |
| Pages of publication | 29 |
| a | 6.9911 ± 0.001 Å |
| b | 8.4863 ± 0.0011 Å |
| c | 11.8735 ± 0.0015 Å |
| α | 96.183 ± 0.008° |
| β | 104.654 ± 0.007° |
| γ | 109.326 ± 0.007° |
| Cell volume | 628.82 ± 0.15 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.048 |
| Residual factor for significantly intense reflections | 0.045 |
| Weighted residual factors for significantly intense reflections | 0.105 |
| Weighted residual factors for all reflections included in the refinement | 0.107 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.17 |
| Diffraction radiation wavelength | 0.7107 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. |
8102213.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. |
8102213.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. |
8102213.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102213.cif |
| 12952 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102213 via cif-deposit CGI script. |
8102213.cif |
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Users of the data should acknowledge the original authors of the
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