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Information card for entry 4028943
Preview
Coordinates | 4028943.cif |
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Original paper (by DOI) | HTML |
Formula | C21 H18 Cl N3 O3 |
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Calculated formula | C21 H18 Cl N3 O3 |
SMILES | [C@H]1(c2ccc(cc2)Cl)N([C@H](C(C#N)(C#N)O1)c1cc2c(cc1)OCO2)CCC |
Title of publication | A Combined Experimental and Theoretical Study of the Polar [3 + 2] Cycloaddition of Electrophilically Activated Carbonyl Ylides with Aldehydes and Imines |
Authors of publication | Bentabed-Ababsa, Ghenia; Derdour, Aicha; Roisnel, Thierry; Sáez, Jose A.; Pérez, Patricia; Chamorro, Eduardo; Domingo, Luis R.; Mongin, Florence |
Journal of publication | The Journal of Organic Chemistry |
Year of publication | 2009 |
Journal volume | 74 |
Journal issue | 5 |
Pages of publication | 2120 - 2133 |
a | 7.1324 ± 0.0009 Å |
b | 7.417 ± 0.0009 Å |
c | 18.265 ± 0.002 Å |
α | 90° |
β | 101.203 ± 0.006° |
γ | 90° |
Cell volume | 947.8 ± 0.2 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0614 |
Residual factor for significantly intense reflections | 0.049 |
Weighted residual factors for significantly intense reflections | 0.1125 |
Weighted residual factors for all reflections included in the refinement | 0.1187 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
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/4028943.html
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