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Information card for entry 4026719
Preview
| Coordinates | 4026719.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C33 H23 N O3 |
|---|---|
| Calculated formula | C33 H23 N O3 |
| SMILES | O=C1C=C(c2[nH]c3ccccc3c2[C@H]([C@@]21O[C@@H]2C(=O)c1ccccc1)c1ccccc1)c1ccccc1.O=C1C=C(c2[nH]c3ccccc3c2[C@@H]([C@]21O[C@H]2C(=O)c1ccccc1)c1ccccc1)c1ccccc1 |
| Title of publication | One-Pot Synthesis of Indole-Fused Scaffolds via Gold-Catalyzed Tandem Annulation Reactions of 1,2-Bis(alkynyl)-2-en-1-ones with Indoles |
| Authors of publication | Xin Xie; Xiangwei Du; Yifeng Chen; Yuanhong Liu |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2011 |
| Journal volume | 76 |
| Pages of publication | 9175 - 9181 |
| a | 9.1943 ± 0.0013 Å |
| b | 11.9963 ± 0.0017 Å |
| c | 12.7403 ± 0.0019 Å |
| α | 63.084 ± 0.002° |
| β | 81.883 ± 0.003° |
| γ | 81.254 ± 0.003° |
| Cell volume | 1234.2 ± 0.3 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 | 0.0758 |
| Residual factor for significantly intense reflections | 0.0554 |
| Weighted residual factors for significantly intense reflections | 0.1364 |
| Weighted residual factors for all reflections included in the refinement | 0.1475 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| 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. |
4026719.cif |
| 178446 | 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 4/02/67. |
4026719.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4026719.cif |
| 40794 | 2012-03-08 | ../uploads/cif-deposit/cod/cif Adding structures of 4026719 via cif-deposit CGI script. |
4026719.cif |
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Users of the data should acknowledge the original authors of the
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