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Information card for entry 7110582
Preview
| Coordinates | 7110582.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H24 O3 |
|---|---|
| Calculated formula | C23 H24 O3 |
| SMILES | O1C(=O)C(=C2CC[C@@H]([C@@H](OCC)[C@H]12)Cc1ccccc1)c1ccccc1.O1C(=O)C(=C2CC[C@H]([C@H](OCC)[C@@H]12)Cc1ccccc1)c1ccccc1 |
| Title of publication | Reaction of N-methyldihydropyridines with alkoxycarbene complexes of chromium and tungsten: sequential use of three carbonyl ligands of Cr(CO)6 for the formation of polyoxygenated compounds |
| Authors of publication | Rudler, Henri; Parlier, Andrée; Martin-Vaca, Blanca; Garrier, Eva; Vaissermann, Jacqueline |
| Journal of publication | Chemical Communications |
| Year of publication | 1999 |
| Journal issue | 15 |
| Pages of publication | 1439 |
| a | 11.198 ± 0.005 Å |
| b | 6.867 ± 0.001 Å |
| c | 12.192 ± 0.018 Å |
| α | 90° |
| β | 90.26 ± 0.07° |
| γ | 90° |
| Cell volume | 937.5 ± 1.5 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 295 K |
| Number of distinct elements | 3 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for significantly intense reflections | 0.0511 |
| Weighted residual factors for significantly intense reflections | 0.0643 |
| Goodness-of-fit parameter for significantly intense reflections | 1.0758 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7110582.cif |
| 211332 | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
7110582.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7110582.cif |
| 95432 | 2014-01-28 | cif/ Adding structures of 7110581, 7110582 via cif-deposit CGI script. |
7110582.cif |
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Users of the data should acknowledge the original authors of the
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