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Information card for entry 2022198
Preview
Coordinates | 2022198.cif |
---|---|
Structure factors | 2022198.hkl |
Original IUCr paper | HTML |
Chemical name | (3<i>RS</i>,1'<i>SR</i>,2'<i>SR</i>,7a'<i>SR</i>)-2'-(4-Chlorophenyl)-1-\ benzyl-5-methyl-2''-sulfanylidene-5',6',7',7a'-tetrahydro-2'<i>H</i>-\ dispiro[indoline-3,3'-pyrrolizine-1',5''-thiazolidine]-2,4''-dione |
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Formula | C30 H26 Cl N3 O2 S2 |
Calculated formula | C30 H26 Cl N3 O2 S2 |
SMILES | N1(C(=O)[C@]2(c3cc(ccc13)C)[C@@H]([C@@]1([C@H]3N2CCC3)SC(=S)NC1=O)c1ccc(Cl)cc1)Cc1ccccc1.N1(C(=O)[C@@]2(c3cc(ccc13)C)[C@H]([C@]1([C@@H]3N2CCC3)SC(=S)NC1=O)c1ccc(Cl)cc1)Cc1ccccc1 |
Title of publication | Regio- and stereospecific assembly of dispiro[indoline-3,3'-pyrrolizine-1',5''-thiazolidines] from simple precursors using a one-pot procedure: synthesis, spectroscopic and structural characterization, and a proposed mechanism of formation |
Authors of publication | Romo, Pablo; Quiroga, Jairo; Cobo, Justo; Glidewell, Christopher |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2020 |
Journal volume | 76 |
Journal issue | 8 |
a | 8.2419 ± 0.0002 Å |
b | 28.0429 ± 0.0006 Å |
c | 11.5843 ± 0.0003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2677.44 ± 0.11 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
Space group number | 33 |
Hermann-Mauguin space group symbol | P n a 21 |
Hall space group symbol | P 2c -2n |
Residual factor for all reflections | 0.0269 |
Residual factor for significantly intense reflections | 0.0259 |
Weighted residual factors for significantly intense reflections | 0.0636 |
Weighted residual factors for all reflections included in the refinement | 0.0643 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2022198.html
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