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Information card for entry 4029441
Preview
| Coordinates | 4029441.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H22 Br N O4 S |
|---|---|
| Calculated formula | C18 H22 Br N O4 S |
| SMILES | Brc1c([C@@H](NS(=O)(=O)c2ccc(cc2)C)[C@H](O)CCCO)cccc1 |
| Title of publication | Direct asymmetric vinylogous Mannich reaction of 3,4-dihalofuran-2(5H)-one with aldimine catalyzed by quinine. |
| Authors of publication | Guo, Yun-Long; Bai, Jian-Fei; Peng, Lin; Wang, Liang-Liang; Jia, Li-Na; Luo, Xi-Ya; Tian, Fang; Xu, Xiao-Ying; Wang, Li-Xin |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Journal issue | 18 |
| Pages of publication | 8338 - 8343 |
| a | 7.5536 ± 0.0018 Å |
| b | 7.5571 ± 0.0018 Å |
| c | 16.888 ± 0.004 Å |
| α | 91.672 ± 0.003° |
| β | 98.728 ± 0.003° |
| γ | 102.127 ± 0.003° |
| Cell volume | 929.7 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0584 |
| Residual factor for significantly intense reflections | 0.0457 |
| Weighted residual factors for significantly intense reflections | 0.1174 |
| Weighted residual factors for all reflections included in the refinement | 0.1274 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Duplicate of | 4027501 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 287519 (current) | 2023-11-10 | cod/ (saulius@tasmanijos-velnias) Marking up COD duplicates based on automatic matching in: Path: outputs/cod-new-duplicates-expanded.tsv Name: cod-new-duplicates-expanded.tsv Working Copy Root Path: /home/saulius/struct/COD-crude-data URL: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data/archives/2021/COD/outputs/cod-new-duplicates-expanded.tsv Relative URL: ^/archives/2021/COD/outputs/cod-new-duplicates-expanded.tsv Repository Root: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data Repository UUID: f03e6fd5-de02-4a89-aa47-d94ad8425ebd Revision: 7431 Node Kind: file Schedule: normal Last Changed Author: saulius Last Changed Rev: 7431 Last Changed Date: 2023-11-10 16:55:42 +0200 (Fri, 10 Nov 2023) Text Last Updated: 2023-11-10 16:31:20 +0200 (Fri, 10 Nov 2023) Checksum: 0c965281867bf38581b3e32df20963a23950bd46 |
4029441.cif |
| 178473 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/94. |
4029441.cif |
| 170212 | 2015-11-09 | cif/4: Fixing some Z values and formulae. |
4029441.cif |
| 113639 | 2014-05-13 | cif/ Adding structures of 4029441 via cif-deposit CGI script. |
4029441.cif |
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Users of the data should acknowledge the original authors of the
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