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Information card for entry 7154162
Preview
| Coordinates | 7154162.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Z. Fan |
|---|---|
| Formula | C39 H26 Cl2 N2 O |
| Calculated formula | C39 H26 Cl2 N2 O |
| SMILES | Clc1c(Cl)c(=O)n(c2c3c(c(c(c4ccccc4)c(c3c3ccccc3)c3ccccc3)c3ccccc3)c(cc2)C)nc1 |
| Title of publication | Late-stage diversification of biologically active pyridazinones via a direct C-H functionalization strategy. |
| Authors of publication | Li, Wei; Fan, Zhoulong; Geng, Kaijun; Xu, Youjun; Zhang, Ao |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2015 |
| Journal volume | 13 |
| Journal issue | 2 |
| Pages of publication | 539 - 548 |
| a | 7.1928 ± 0.0003 Å |
| b | 13.3215 ± 0.0006 Å |
| c | 32.7007 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3133.3 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0596 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for significantly intense reflections | 0.1051 |
| Weighted residual factors for all reflections included in the refinement | 0.1151 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| 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. |
7154162.cif |
| 180327 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/41. |
7154162.cif |
| 133474 | 2015-03-06 | cif/ Updating files of 7154162 Original log message: Adding full bibliography for 7154162.cif. |
7154162.cif |
| 125723 | 2014-10-23 | cif/ Adding structures of 7154162 via cif-deposit CGI script. |
7154162.cif |
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