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Information card for entry 7107956
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Coordinates | 7107956.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | ((2S,3S)-1-(4-methoxyphenyl)-2-(3-nitrophenyl) pyrrolidin-3-yl)methanol |
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Formula | C18 H20 N2 O4 |
Calculated formula | C18 H20 N2 O4 |
SMILES | N1([C@@H]([C@H](CC1)CO)c1cc(N(=O)=O)ccc1)c1ccc(OC)cc1 |
Title of publication | An organocatalytic direct Mannich-cyclization cascade as [3+2] annulation: asymmetric synthesis of 2,3-substituted pyrrolidines |
Authors of publication | Indresh Kumar; Nisar A. Mir; Vivek K. Gupta; Rajnikant |
Journal of publication | Chem.Commun. |
Year of publication | 2012 |
Journal volume | 48 |
Pages of publication | 6975 |
a | 7.2761 ± 0.0004 Å |
b | 7.6312 ± 0.0005 Å |
c | 14.6614 ± 0.001 Å |
α | 90° |
β | 95.224 ± 0.005° |
γ | 90° |
Cell volume | 810.7 ± 0.09 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.074 |
Residual factor for significantly intense reflections | 0.0467 |
Weighted residual factors for significantly intense reflections | 0.092 |
Weighted residual factors for all reflections included in the refinement | 0.1046 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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