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Information card for entry 2233341
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| Coordinates | 2233341.cif |
|---|---|
| Structure factors | 2233341.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 2-(5-Fluoro-2,3-dioxoindolin-1-yl)ethyl 4-methylpiperazine-1-carbodithioate |
|---|---|
| Formula | C16 H18 F N3 O2 S2 |
| Calculated formula | C16 H18 F N3 O2 S2 |
| SMILES | S=C(SCCN1C(=O)C(=O)c2cc(F)ccc12)N1CCN(CC1)C |
| Title of publication | 2-(5-Fluoro-2,3-dioxoindolin-1-yl)ethyl 4-methylpiperazine-1-carbodithioate |
| Authors of publication | Wang, Yao; Lin, Hui-Hui; Cao, Sheng-Li |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 1 |
| Pages of publication | o94 - o95 |
| a | 10.0258 ± 0.0004 Å |
| b | 15.9925 ± 0.0006 Å |
| c | 11.0016 ± 0.0005 Å |
| α | 90° |
| β | 106.656 ± 0.003° |
| γ | 90° |
| Cell volume | 1689.96 ± 0.12 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0473 |
| Residual factor for significantly intense reflections | 0.0348 |
| Weighted residual factors for significantly intense reflections | 0.0907 |
| Weighted residual factors for all reflections included in the refinement | 0.0996 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2233341.cif 2233341.hkl |
| 201979 | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2233341.cif 2233341.hkl |
| 181255 | 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 2/23/33. |
2233341.cif 2233341.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. |
2233341.cif 2233341.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233341.cif 2233341.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. | 2233341.cif 2233341.hkl |
| 34292 | 2012-02-14 | hkl/ Adding Fobs data for the recently deposited IUCr structures. |
2233341.cif 2233341.hkl |
| 32409 | 2012-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 2233341 via cif-deposit CGI script. |
2233341.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.