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Information card for entry 1508620
Preview
Coordinates | 1508620.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C14 H15 Cl N2 O5 |
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Calculated formula | C14 H15 Cl N2 O5 |
SMILES | Clc1c([C@H]([C@@]2(C(=O)CCCC2)N(=O)=O)CN(=O)=O)cccc1 |
Title of publication | Asymmetric Michael additions of α-nitrocyclohexanone to aryl nitroalkenes catalyzed by natural amino acid-derived bifunctional thioureas. |
Authors of publication | Jörres, Manuel; Schiffers, Ingo; Atodiresei, Iuliana; Bolm, Carsten |
Journal of publication | Organic letters |
Year of publication | 2012 |
Journal volume | 14 |
Journal issue | 17 |
Pages of publication | 4518 - 4521 |
a | 8.5616 ± 0.0003 Å |
b | 13.1029 ± 0.0003 Å |
c | 13.4976 ± 0.0004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1514.18 ± 0.08 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 5 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0368 |
Residual factor for significantly intense reflections | 0.0363 |
Weighted residual factors for significantly intense reflections | 0.0957 |
Weighted residual factors for all reflections included in the refinement | 0.0963 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.126 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/1508620.html
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