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Information card for entry 4028759
Preview
| Coordinates | 4028759.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C43 H34 Cl2 N4 O5 |
|---|---|
| Calculated formula | C43 H34 Cl2 N4 O5 |
| SMILES | C1(=O)[C@@H]([C@H](C[C@@]2([C@H]([C@@H]([C@@H](c3ccccn3)N12)c1ccc(cc1)Cl)C(=O)c1ccccn1)c1ccccn1)c1ccc(cc1)Cl)C(=O)c1ccccc1O.O.C1(=O)[C@H]([C@@H](C[C@]2([C@@H]([C@H]([C@H](c3ccccn3)N12)c1ccc(cc1)Cl)C(=O)c1ccccn1)c1ccccn1)c1ccc(cc1)Cl)C(=O)c1ccccc1O.O |
| Title of publication | Metal-Free [3 + 2 + 1]/[2 + 2 + 1] Biscyclization: Stereospecific Construction with Concomitant Functionalization of Indolizin-5(1H)-one |
| Authors of publication | Tuan-Jie Li; Zhong-Qiu Liu; Hong-Mei Yin; Chang-Sheng Yao; Bo Jiang; Xiang-Shan Wang; Shu-Jiang Tu; Xiu-Ling Li; Guigen Li |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2013 |
| Journal volume | 78 |
| Pages of publication | 11414 - 11420 |
| a | 11.4634 ± 0.0016 Å |
| b | 13.4376 ± 0.0019 Å |
| c | 13.962 ± 0.002 Å |
| α | 112.753 ± 0.002° |
| β | 99.306 ± 0.002° |
| γ | 101.604 ± 0.002° |
| Cell volume | 1873.3 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0912 |
| Residual factor for significantly intense reflections | 0.0752 |
| Weighted residual factors for significantly intense reflections | 0.2333 |
| Weighted residual factors for all reflections included in the refinement | 0.2546 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4028759.cif |
| 178466 | 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 4/02/87. |
4028759.cif |
| 95092 | 2014-01-28 | cif/ Adding structures of 4028759 via cif-deposit CGI script. |
4028759.cif |
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