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Information card for entry 7219032
Preview
| Coordinates | 7219032.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C49 H44 Cl3 N3 O8 |
|---|---|
| Calculated formula | C49 H44 Cl3 N3 O8 |
| SMILES | CCOC(=O)C1=C[C@@]([C@@]2([C@@H]([C@]31C(=O)N(c1c3cc(cc1)Cl)Cc1ccccc1)C(=O)OCC)C(=O)N(c1c2cc(cc1)Cl)Cc1ccccc1)(c1ccc(cc1)Cl)O.C(=O)N(C)C.CCOC(=O)C1=C[C@]([C@]2([C@H]([C@@]31C(=O)N(c1c3cc(cc1)Cl)Cc1ccccc1)C(=O)OCC)C(=O)N(c1c2cc(cc1)Cl)Cc1ccccc1)(c1ccc(cc1)Cl)O.C(=O)N(C)C |
| Title of publication | Construction of dispirocyclohexyl-3,3’-bisoxindole and dispirocyclopentyl-3,3’-bisoxindole via cycloaddition reactions of N-benzylbenzimidazolium salts with 2-(2-oxoindolin-3-ylidene)acetates† |
| Authors of publication | Yan, Chao Guo; Sun, Jing; Shen, Guo-Liang |
| Journal of publication | RSC Adv. |
| Year of publication | 2014 |
| a | 11.5355 ± 0.0012 Å |
| b | 12.0272 ± 0.0013 Å |
| c | 16.4726 ± 0.0017 Å |
| α | 105.258 ± 0.003° |
| β | 90.346 ± 0.003° |
| γ | 91.168 ± 0.003° |
| Cell volume | 2204.2 ± 0.4 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 | 0.1009 |
| Residual factor for significantly intense reflections | 0.0604 |
| Weighted residual factors for significantly intense reflections | 0.1465 |
| Weighted residual factors for all reflections included in the refinement | 0.1693 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7219032.cif |
| 180521 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/90. |
7219032.cif |
| 128492 | 2014-12-09 | cif/ Adding structures of 7219032, 7219033, 7219034, 7219035 via cif-deposit CGI script. |
7219032.cif |
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