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Information card for entry 1507830
Preview
| Coordinates | 1507830.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C24 H18 Br N O3 S |
|---|---|
| Calculated formula | C24 H18 Br N O3 S |
| SMILES | Brc1ccc(/C(=C\C#Cc2ccccc2)C(=O)NS(=O)(=O)c2ccc(cc2)C)cc1 |
| Title of publication | Three-component assembly of conjugated enyne scaffolds via E-selective olefination of ynals. |
| Authors of publication | Cheng, Dong; Ling, Fei; Li, Zexiang; Yao, Weijun; Ma, Cheng |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 12 |
| Pages of publication | 3146 - 3149 |
| a | 9.3553 ± 0.0006 Å |
| b | 9.9268 ± 0.0006 Å |
| c | 11.9942 ± 0.0008 Å |
| α | 86.655 ± 0.005° |
| β | 81.665 ± 0.005° |
| γ | 77.005 ± 0.005° |
| Cell volume | 1073.51 ± 0.12 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0627 |
| Residual factor for significantly intense reflections | 0.0426 |
| Weighted residual factors for significantly intense reflections | 0.0944 |
| Weighted residual factors for all reflections included in the refinement | 0.1047 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 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. |
1507830.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1507830.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. |
1507830.cif |
| 113516 | 2014-05-13 | cif/ Updating files of 1507830 Original log message: Adding full bibliography for 1507830.cif. |
1507830.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507830.cif |
| 62318 | 2012-07-07 | cif/ Adding structures of 1507830 via cif-deposit CGI script. |
1507830.cif |
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Users of the data should acknowledge the original authors of the
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