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Information card for entry 1503882
Preview
| Coordinates | 1503882.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (E)-benzyl 2-(1-(4-oxo-3-propyl-2-thioxothiazolidin-5-ylidene)- ethyl)hydrazinecarboxylate |
|---|---|
| Formula | C16 H19 N3 O3 S2 |
| Calculated formula | C16 H19 N3 O3 S2 |
| SMILES | S1C(=S)N(C(=O)/C1=C(/C)NNC(=O)OCc1ccccc1)CCC |
| Title of publication | An efficient one-pot, three-component synthesis of 5-hydrazinoalkylidene rhodanines from 1,2-diaza-1,3-dienes. |
| Authors of publication | Attanasi, Orazio A.; Crescentini, Lucia De; Favi, Gianfranco; Filippone, Paolino; Giorgi, Gianluca; Mantellini, Fabio; Moscatelli, Giada; Behalo, Mohamed S. |
| Journal of publication | Organic letters |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 11 |
| Pages of publication | 2265 - 2268 |
| a | 12.215 ± 0.002 Å |
| b | 8.434 ± 0.002 Å |
| c | 34.429 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3546.9 ± 1.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1094 |
| Residual factor for significantly intense reflections | 0.0516 |
| Weighted residual factors for significantly intense reflections | 0.1068 |
| Weighted residual factors for all reflections included in the refinement | 0.1313 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1503882.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503882.cif |
| 39170 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1503882 via cif-deposit CGI script. |
1503882.cif |
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Users of the data should acknowledge the original authors of the
structural data.