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Information card for entry 2240174
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| Coordinates | 2240174.cif |
|---|---|
| Structure factors | 2240174.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 1,3-Dioxo-2,3-dihydro-1<i>H</i>-benzo[<i>de</i>]isoquinolin-2-yl methyl carbonate |
|---|---|
| Formula | C14 H9 N O5 |
| Calculated formula | C14 H9 N O5 |
| SMILES | O=C1N(OC(=O)OC)C(=O)c2c3c1cccc3ccc2 |
| 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 | 16.512 ± 0.003 Å |
| b | 18.579 ± 0.003 Å |
| c | 7.6156 ± 0.0013 Å |
| α | 90° |
| β | 99.434 ± 0.017° |
| γ | 90° |
| Cell volume | 2304.7 ± 0.7 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1713 |
| Residual factor for significantly intense reflections | 0.0796 |
| Weighted residual factors for significantly intense reflections | 0.1718 |
| Weighted residual factors for all reflections included in the refinement | 0.2241 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| 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 |
2240174.cif 2240174.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. |
2240174.cif 2240174.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. |
2240174.cif 2240174.hkl |
| 126290 | 2014-11-06 | cif/ hkl/ Adding structures of 2240172, 2240173, 2240174 via cif-deposit CGI script. |
2240174.cif 2240174.hkl |
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