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Information card for entry 2020060
Preview
| Coordinates | 2020060.cif |
|---|---|
| Structure factors | 2020060.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>tert</i>-Butyl 4'-(4-bromophenyl)-1''-methyl-2,2''-dioxo-5'-phenyl-4',5'-dihydrodispiro[indoline-3,2'-furan-3',3''-indoline]-1-carboxylate |
|---|---|
| Formula | C36 H31 Br N2 O5 |
| Calculated formula | C36 H31 Br N2 O5 |
| SMILES | Brc1ccc([C@@H]2[C@H]([C@]3([C@]4(c5c(cccc5)N(C4=O)C)O2)c2ccccc2N(C3=O)C(=O)OC(C)(C)C)c2ccccc2)cc1.Brc1ccc([C@H]2[C@@H]([C@@]3([C@@]4(c5c(cccc5)N(C4=O)C)O2)c2ccccc2N(C3=O)C(=O)OC(C)(C)C)c2ccccc2)cc1 |
| Title of publication | Three structures of dispirooxindole derivatives generated <i>in situ</i> through a three-component one-pot strategy with complete regio- and stereoselectivity |
| Authors of publication | Ravikumar, Krishnan; Sridhar, Balasubramanian; Nanubolu, Jagadeesh Babu; Karthik, Govindaraju; Reddy, Basi Venkata Subba |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 8 |
| a | 9.5268 ± 0.0012 Å |
| b | 13.0566 ± 0.0017 Å |
| c | 13.4593 ± 0.0017 Å |
| α | 94.401 ± 0.002° |
| β | 97.385 ± 0.002° |
| γ | 107.762 ± 0.002° |
| Cell volume | 1569.2 ± 0.3 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 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 | 0.1187 |
| Residual factor for significantly intense reflections | 0.0664 |
| Weighted residual factors for significantly intense reflections | 0.1714 |
| Weighted residual factors for all reflections included in the refinement | 0.2032 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.991 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2020060.cif 2020060.hkl |
| 181870 | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/00 |
2020060.cif 2020060.hkl |
| 152266 | 2015-07-18 | cif/ hkl/ Adding structures of 2020060, 2020061, 2020062 via cif-deposit CGI script. |
2020060.cif 2020060.hkl |
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Users of the data should acknowledge the original authors of the
structural data.