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Information card for entry 4109356
Preview
Coordinates | 4109356.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C25 H26 O4 |
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Calculated formula | C25 H26 O4 |
SMILES | O(C(C)(C)C)C(=O)[C@]1(C(=O)c2c(cccc2)C1)C/C=C/CC(=O)c1ccccc1 |
Title of publication | Organocatalytic Asymmetric 1,6-Additions of β-Ketoesters and Glycine Imine |
Authors of publication | Luca Bernardi; Jesús López-Cantarero; Barbara Niess; Karl Anker Jørgensen |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2007 |
Journal volume | 129 |
Pages of publication | 5772 - 5778 |
a | 8.8625 ± 0.0001 Å |
b | 8.8625 ± 0.0001 Å |
c | 47.1249 ± 0.0012 Å |
α | 90° |
β | 90° |
γ | 120° |
Cell volume | 3205.48 ± 0.1 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 3 |
Space group number | 152 |
Hermann-Mauguin space group symbol | P 31 2 1 |
Hall space group symbol | P 31 2" |
Residual factor for all reflections | 0.0283 |
Residual factor for significantly intense reflections | 0.0266 |
Weighted residual factors for significantly intense reflections | 0.0641 |
Weighted residual factors for all reflections included in the refinement | 0.0649 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
178839 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/93. |
4109356.cif |
120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109356.cif |
58122 | 2012-05-25 | cif/ Adding structures of 4109356 via cif-deposit CGI script. |
4109356.cif |
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Users of the data should acknowledge the original authors of the
structural data.