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Information card for entry 2239453
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| Coordinates | 2239453.cif |
|---|---|
| Structure factors | 2239453.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 2-[2-(4-Methylpiperazin-1-yl)ethyl]isoindoline-1,3-dione |
|---|---|
| Formula | C15 H19 N3 O2 |
| Calculated formula | C15 H19 N3 O2 |
| SMILES | CN1CCN(CC1)CCN1C(=O)c2c(C1=O)cccc2 |
| Title of publication | 2-[2-(4-Methylpiperazin-1-yl)ethyl]isoindoline-1,3-dione |
| Authors of publication | Zhou, Mi; Shao, Ying; Xia, Yong-an; Liu, Xiao-Long; Sun, Xiao-Qiang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | o287 |
| a | 6.9537 ± 0.0012 Å |
| b | 8.441 ± 0.0015 Å |
| c | 12.563 ± 0.002 Å |
| α | 96.26 ± 0.004° |
| β | 98.381 ± 0.004° |
| γ | 92.647 ± 0.003° |
| Cell volume | 723.7 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0555 |
| Residual factor for significantly intense reflections | 0.0467 |
| Weighted residual factors for significantly intense reflections | 0.1453 |
| Weighted residual factors for all reflections included in the refinement | 0.1541 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181894 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/94. |
2239453.cif 2239453.hkl |
| 181313 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/94. |
2239453.cif 2239453.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239453.cif 2239453.hkl |
| 110736 | 2014-04-19 | cif/ hkl/ Adding structures of 2239453 via cif-deposit CGI script. |
2239453.cif 2239453.hkl |
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