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Information card for entry 4027958
Preview
Coordinates | 4027958.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | Ethyl 1'-acetyl-6'-chloro-2-(3-chloro-2-fluorophenyl)-5-neopentyl-2' -oxospiro[cyclopent[3]ene-1,3'-indoline]-3-carboxylate |
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Formula | C28 H28 Cl2 F N O4 |
Calculated formula | C28 H28 Cl2 F N O4 |
SMILES | Clc1c(F)c([C@@H]2[C@@]3([C@@H](C=C2C(=O)OCC)CC(C)(C)C)C(=O)N(c2c3ccc(Cl)c2)C(=O)C)ccc1.Clc1c(F)c([C@H]2[C@]3([C@H](C=C2C(=O)OCC)CC(C)(C)C)C(=O)N(c2c3ccc(Cl)c2)C(=O)C)ccc1 |
Title of publication | Phosphine-Catalyzed Synthesis of 3,3-Spirocyclopenteneoxindoles from γ-Substituted Allenoates: Systematic Studies and Targeted Applications |
Authors of publication | Catherine Gomez; Maxime Gicquel; Jean-Christophe Carry; Laurent Schio; Pascal Retailleau; Arnaud Voituriez; Angela Marinetti |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2013 |
Journal volume | 78 |
Pages of publication | 1488 - 1496 |
a | 12.8738 ± 0.0009 Å |
b | 23.8897 ± 0.0004 Å |
c | 8.9217 ± 0.0001 Å |
α | 90° |
β | 101.111 ± 0.007° |
γ | 90° |
Cell volume | 2692.4 ± 0.2 Å3 |
Cell temperature | 193 ± 2 K |
Ambient diffraction temperature | 193 ± 2 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0676 |
Residual factor for significantly intense reflections | 0.0521 |
Weighted residual factors for significantly intense reflections | 0.1327 |
Weighted residual factors for all reflections included in the refinement | 0.1646 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.144 |
Diffraction radiation wavelength | 1.54187 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4027958.html
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