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Information card for entry 1502065
Preview
| Coordinates | 1502065.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H20 N2 S |
|---|---|
| Calculated formula | C27 H20 N2 S |
| SMILES | s1c(N(c2ccccc2)c2ccccc2)c(nc1c1ccccc1)c1ccccc1 |
| Title of publication | Intramolecular cyclization of in situ generated adducts formed between thioamide dianions and thioformamides leading to generation of 5-amino-2-thiazolines and 5-aminothiazoles, and their fluorescence properties. |
| Authors of publication | Murai, Toshiaki; Hori, Fumihiko; Maruyama, Toshifumi |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 7 |
| Pages of publication | 1718 - 1721 |
| a | 7.3583 ± 0.0001 Å |
| b | 20.2268 ± 0.0004 Å |
| c | 28.3714 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4222.65 ± 0.13 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for significantly intense reflections | 0.0667 |
| Weighted residual factors for all reflections included in the refinement | 0.133 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.189 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1502065.cif |
| 176729 | 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. |
1502065.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502065.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502065.cif |
| 35391 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502064, 1502065 via cif-deposit CGI script. |
1502065.cif |
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Users of the data should acknowledge the original authors of the
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