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Information card for entry 7154755
Preview
| Coordinates | 7154755.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H19 N O4 |
|---|---|
| Calculated formula | C18 H19 N O4 |
| SMILES | [nH]1c(c(c(c1c1ccccc1)/C=C/CC)C(=O)OC)C(=O)OC |
| Title of publication | Selective synthesis of functionalized pyrroles from 3-aza-1,5-enynes. |
| Authors of publication | Zhao, Yingying; Wang, Haolong; Li, Xincheng; Wang, Dongping; Xin, Xiaoyi; Wan, Boshun |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2015 |
| Journal volume | 14 |
| Journal issue | 2 |
| Pages of publication | 526 - 541 |
| a | 7.7634 ± 0.0011 Å |
| b | 12.5816 ± 0.0016 Å |
| c | 17.744 ± 0.002 Å |
| α | 74.284 ± 0.003° |
| β | 88.867 ± 0.003° |
| γ | 82.156 ± 0.003° |
| Cell volume | 1652.5 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.076 |
| Residual factor for significantly intense reflections | 0.0584 |
| Weighted residual factors for significantly intense reflections | 0.1561 |
| Weighted residual factors for all reflections included in the refinement | 0.1732 |
| 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 |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7154755.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7154755.cif |
| 176135 | 2016-02-05 | cif/ Updating files of 7154754, 7154755 Original log message: Adding full bibliography for 7154754--7154755.cif. |
7154755.cif |
| 169169 | 2015-10-15 | cif/ Adding structures of 7154754, 7154755 via cif-deposit CGI script. |
7154755.cif |
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Users of the data should acknowledge the original authors of the
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