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Information card for entry 4113497
Preview
Coordinates | 4113497.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C24 H30 N2 O7 |
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Calculated formula | C24 H30 N2 O7 |
SMILES | N(C(=O)OCc1ccc(C(=O)OC)cc1)[C@@H]1C=CCC[C@@H]1C(=O)N1[C@H](COC1=O)C(C)(C)C |
Title of publication | Experimental Determination of the Absolute Enantioselectivity of an Antibody-Catalyzed Diels-Alder Reaction and Theoretical Explorations of the Origins of Stereoselectivity |
Authors of publication | Carina E. Cannizzaro; Jon A. Ashley; K. D. Janda; K. N. Houk |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2003 |
Journal volume | 125 |
Pages of publication | 2489 - 2506 |
a | 29.38 ± 0.01 Å |
b | 7.473 ± 0.008 Å |
c | 10.371 ± 0.007 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2277 ± 3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 18 |
Hermann-Mauguin space group symbol | P 21 21 2 |
Hall space group symbol | P 2 2ab |
Residual factor for all reflections | 0.0414 |
Residual factor for significantly intense reflections | 0.036 |
Weighted residual factors for significantly intense reflections | 0.0958 |
Weighted residual factors for all reflections included in the refinement | 0.1006 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
Diffraction radiation wavelength | 1.5418 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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