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Information card for entry 4027710
Preview
| Coordinates | 4027710.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C52.5 H57 I N2 O16 |
|---|---|
| Calculated formula | C52.5 H57 I N2 O16 |
| SMILES | I/C(=C1/O/C(c2c1ccc(c2)N(=O)=O)=N\[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)[C@@H]1O[C@H]([C@H]([C@H]([C@@H]1OCc1ccccc1)OCc1ccccc1)OCc1ccccc1)C.CCCCC |
| Title of publication | Iodocyclization of o-Alkynylbenzamides Revisited: Formation of Isobenzofuran-1(3H)-imines and 1H-Isochromen-1-imines Instead of Lactams |
| Authors of publication | Claudine Schlemmer; Lars Andernach; Dieter Schollmeyer; Bernd F. Straub; Till Opatz |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Pages of publication | 10118 - 10124 |
| a | 19.5005 ± 0.0009 Å |
| b | 21.6527 ± 0.001 Å |
| c | 24.7377 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 10445.2 ± 0.8 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.1005 |
| Residual factor for significantly intense reflections | 0.0488 |
| Weighted residual factors for significantly intense reflections | 0.085 |
| Weighted residual factors for all reflections included in the refinement | 0.0974 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.861 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 302841 (current) | 2025-10-09 | Fixing Z values and formulae |
4027710.cif |
| 301812 | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4027710.cif |
| 178456 | 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 4/02/77. |
4027710.cif |
| 81796 | 2013-04-17 | cif/ Adding structures of 4027710 via cif-deposit CGI script. |
4027710.cif |
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