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Information card for entry 2227305
Preview
| Coordinates | 2227305.cif |
|---|---|
| Structure factors | 2227305.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-<i>sec</i>-Butyl-3-[hydroxy(1-methyl-1<i>H</i>-indol-3- yl)methylidene]pyrrolidine-2,4-dione |
|---|---|
| Formula | C18 H20 N2 O3 |
| Calculated formula | C18 H20 N2 O3 |
| SMILES | CCC(N1CC(=O)/C(=C(\c2cn(c3c2cccc3)C)O)C1=O)C |
| Title of publication | 1-<i>sec</i>-Butyl-3-[hydroxy(1-methyl-1<i>H</i>-indol-3-yl)methylidene]pyrrolidine-2,4-dione |
| Authors of publication | Xu, Hai-zhen; Zhu, You-Quan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 9 |
| Pages of publication | o2248 |
| a | 11.781 ± 0.002 Å |
| b | 10.529 ± 0.002 Å |
| c | 12.644 ± 0.003 Å |
| α | 90° |
| β | 97.18 ± 0.03° |
| γ | 90° |
| Cell volume | 1556.1 ± 0.6 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 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 | 0.0711 |
| Residual factor for significantly intense reflections | 0.0547 |
| Weighted residual factors for significantly intense reflections | 0.1532 |
| Weighted residual factors for all reflections included in the refinement | 0.1676 |
| 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 | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181194 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/73. |
2227305.cif 2227305.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2227305.cif 2227305.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227305.cif 2227305.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2227305.cif 2227305.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227305.cif 2227305.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227305.cif 2227305.hkl |
| 4342 | 2010-12-17 | ../uploads/cif-deposit/cod/cif Adding structures of 2227305 via cif-deposit CGI script. |
2227305.cif |
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Users of the data should acknowledge the original authors of the
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