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Information card for entry 2239451
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| Coordinates | 2239451.cif |
|---|---|
| Structure factors | 2239451.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,3-Diphenylmaleimide 1-methylpyrrolidin-2-one monosolvate |
|---|---|
| Formula | C21 H20 N2 O3 |
| Calculated formula | C21 H20 N2 O3 |
| SMILES | O=C1NC(=O)C(=C1c1ccccc1)c1ccccc1.O=C1CCCN1C |
| Title of publication | 2,3-Diphenylmaleimide 1-methylpyrrolidin-2-one monosolvate |
| Authors of publication | Bulatov, Evgeny; Boyarskaya, Dina; Chulkova, Tatiana; Haukka, Matti |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | o260 |
| a | 13.1962 ± 0.0003 Å |
| b | 10.0002 ± 0.0002 Å |
| c | 13.56 ± 0.0003 Å |
| α | 90° |
| β | 100.469 ± 0.003° |
| γ | 90° |
| Cell volume | 1759.65 ± 0.07 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1009 |
| Residual factor for significantly intense reflections | 0.064 |
| Weighted residual factors for significantly intense reflections | 0.1741 |
| Weighted residual factors for all reflections included in the refinement | 0.2037 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| 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. |
2239451.cif 2239451.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. |
2239451.cif 2239451.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. |
2239451.cif 2239451.hkl |
| 110734 | 2014-04-19 | cif/ hkl/ Adding structures of 2239451 via cif-deposit CGI script. |
2239451.cif 2239451.hkl |
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Users of the data should acknowledge the original authors of the
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