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Information card for entry 2240172
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| Coordinates | 2240172.cif |
|---|---|
| Structure factors | 2240172.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Methoxyisoindoline-1,3-dione |
|---|---|
| Formula | C9 H7 N O3 |
| Calculated formula | C9 H7 N O3 |
| SMILES | O=C1N(OC)C(=O)c2c1cccc2 |
| Title of publication | Crystal structures of 2-methoxyisoindoline-1,3-dione, 1,3-dioxoisoindolin-2-yl methyl carbonate and 1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinolin-2-yl methyl carbonate: three anticonvulsant compounds |
| Authors of publication | Ezemobi, Fortune; North, Henry; Scott, Kenneth R.; Wutoh, Anthohy K.; Butcher, Ray J. |
| Journal of publication | Acta Crystallographica Section E Structure Reports Online |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 12 |
| Pages of publication | 456 |
| a | 4.2987 ± 0.0004 Å |
| b | 7.0243 ± 0.001 Å |
| c | 27.587 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 833 ± 0.19 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1098 |
| Residual factor for significantly intense reflections | 0.0989 |
| Weighted residual factors for significantly intense reflections | 0.2209 |
| Weighted residual factors for all reflections included in the refinement | 0.2287 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.126 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181901 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/01 |
2240172.cif 2240172.hkl |
| 181321 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/01. |
2240172.cif 2240172.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240172.cif 2240172.hkl |
| 126290 | 2014-11-06 | cif/ hkl/ Adding structures of 2240172, 2240173, 2240174 via cif-deposit CGI script. |
2240172.cif 2240172.hkl |
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