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Information card for entry 1504701
Preview
| Coordinates | 1504701.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H13 N O2 S2 |
|---|---|
| Calculated formula | C8 H13 N O2 S2 |
| SMILES | S(C(=S)N(C)C)C(=C(\O)C)\C(=O)C |
| Title of publication | Carbon tetrabromide-mediated carbon-sulfur bond formation via a sulfenyl bromide intermediate |
| Authors of publication | Tan, Jing; Liang, Fushun; Wang, Yeming; Cheng, Xin; Liu, Qun; Yuan, Hongjuan |
| Journal of publication | Organic Letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 12 |
| Pages of publication | 2485 - 2488 |
| a | 6.1184 ± 0.0013 Å |
| b | 27.326 ± 0.006 Å |
| c | 7.1032 ± 0.0015 Å |
| α | 90° |
| β | 111.621 ± 0.003° |
| γ | 90° |
| Cell volume | 1104 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0528 |
| Residual factor for significantly intense reflections | 0.0428 |
| Weighted residual factors for significantly intense reflections | 0.1148 |
| Weighted residual factors for all reflections included in the refinement | 0.1213 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 218612 (current) | 2019-09-20 | cif/1/ Replaced data name '_cod_duplicate_entry' with '_cod_depositor_comments'. |
1504701.cif |
| 218611 | 2019-09-20 | cif/1/ Updated bibliographic information in entries 1504701, 1516497. |
1504701.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. |
1504701.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504701.cif |
| 86399 | 2013-07-09 | smi/1 Adding simplified SMILES for compounds with Z'>1 in subdir 1 |
1504701.cif |
| 42298 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504701 via cif-deposit CGI script. |
1504701.cif |
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Users of the data should acknowledge the original authors of the
structural data.