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Information card for entry 4030613
Preview
| Coordinates | 4030613.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H13 Cl2 N O |
|---|---|
| Calculated formula | C21 H13 Cl2 N O |
| SMILES | Clc1ccc(cc1)C(=Cc1oc2c(n1)cccc2)c1ccc(Cl)cc1 |
| Title of publication | BF3·Et2O-Promoted Cleavage of the Csp-Csp2 Bond of 2-Propynolphenols/Anilines: Route to C2-Alkenylated Benzoxazoles and Benzimidazoles. |
| Authors of publication | Song, Xian-Rong; Qiu, Yi-Feng; Song, Bo; Hao, Xin-Hua; Han, Ya-Ping; Gao, Pin; Liu, Xue-Yuan; Liang, Yong-Min |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 4 |
| Pages of publication | 2263 - 2271 |
| a | 15.3129 ± 0.0005 Å |
| b | 6.1061 ± 0.0002 Å |
| c | 18.3965 ± 0.0007 Å |
| α | 90° |
| β | 97.713 ± 0.004° |
| γ | 90° |
| Cell volume | 1704.55 ± 0.1 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 | 0.1002 |
| Residual factor for significantly intense reflections | 0.0526 |
| Weighted residual factors for significantly intense reflections | 0.0932 |
| Weighted residual factors for all reflections included in the refinement | 0.1157 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4030613.cif |
| 178485 | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/06. |
4030613.cif |
| 132920 | 2015-03-04 | cif/ Updating files of 4030613 Original log message: Adding full bibliography for 4030613.cif. |
4030613.cif |
| 131167 | 2015-02-05 | cif/ Adding structures of 4030613 via cif-deposit CGI script. |
4030613.cif |
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Users of the data should acknowledge the original authors of the
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