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Information card for entry 4026713
Preview
| Coordinates | 4026713.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C37 H35 N O4 |
|---|---|
| Calculated formula | C37 H35 N O4 |
| SMILES | O=C(OC)C1=C(N([C@@H]([C@]1(C=C(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)C(C)C)C(=O)OC.O=C(OC)C1=C(N([C@H]([C@@]1(C=C(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)C(C)C)C(=O)OC |
| Title of publication | Lewis Acid-Promoted Three-Component Reactions of Propargylic Alcohols with 2-Butynedioates and Secondary Amines |
| Authors of publication | Guangwei Yin; Yuanxun Zhu; Ping Lu; Yanguang Wang |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2011 |
| Journal volume | 76 |
| Pages of publication | 8922 - 8929 |
| a | 11.1655 ± 0.0006 Å |
| b | 19.4016 ± 0.0008 Å |
| c | 15.3346 ± 0.0007 Å |
| α | 90° |
| β | 108.456 ± 0.005° |
| γ | 90° |
| Cell volume | 3151.1 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0796 |
| Residual factor for significantly intense reflections | 0.049 |
| Weighted residual factors for significantly intense reflections | 0.1163 |
| Weighted residual factors for all reflections included in the refinement | 0.1347 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| 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. |
4026713.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. |
4026713.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4026713.cif |
| 40788 | 2012-03-08 | ../uploads/cif-deposit/cod/cif Adding structures of 4026713 via cif-deposit CGI script. |
4026713.cif |
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