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Information card for entry 2231589
Preview
| Coordinates | 2231589.cif |
|---|---|
| Structure factors | 2231589.hkl |
| Original IUCr paper | HTML |
| Chemical name | Methyl 2,2'-dimethyl-4'-[2-(methylsulfanyl)ethyl]-1,3-dioxo-2,3- dihydro-1<i>H</i>,4'<i>H</i>-spiro[isoquinoline-4,5'-oxazole]-4'-carboxylate |
|---|---|
| Formula | C18 H20 N2 O5 S |
| Calculated formula | C18 H20 N2 O5 S |
| SMILES | CSCC[C@@]1(N=C(O[C@@]21C(=O)N(C)C(=O)c1c2cccc1)C)C(=O)OC.CSCC[C@]1(N=C(O[C@]21C(=O)N(C)C(=O)c1c2cccc1)C)C(=O)OC |
| Title of publication | Methyl 2,2'-dimethyl-4'-[2-(methylsulfanyl)ethyl]-1,3-dioxo-2,3-dihydro-1<i>H</i>,4'<i>H</i>-spiro[isoquinoline-4,5'-oxazole]-4'-carboxylate |
| Authors of publication | Fun, Hoong-Kun; Quah, Ching Kheng; Huang, Chengmei; Yu, Haitao |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2216 - o2217 |
| a | 15.0052 ± 0.0015 Å |
| b | 8.4548 ± 0.0008 Å |
| c | 15.4915 ± 0.0015 Å |
| α | 90° |
| β | 114.621 ± 0.002° |
| γ | 90° |
| Cell volume | 1786.7 ± 0.3 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| 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 | 0.0524 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for significantly intense reflections | 0.1105 |
| Weighted residual factors for all reflections included in the refinement | 0.1195 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181237 (current) | 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 2/23/15. |
2231589.cif 2231589.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. |
2231589.cif 2231589.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231589.cif 2231589.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. | 2231589.cif 2231589.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231589.cif 2231589.hkl |
| 27719 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231589 via cif-deposit CGI script. |
2231589.cif |
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Users of the data should acknowledge the original authors of the
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