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Information card for entry 4109065
Preview
Coordinates | 4109065.cif |
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Original paper (by DOI) | HTML |
Formula | C27 H24 N2 O2 S |
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Calculated formula | C27 H24 N2 O2 S |
SMILES | S1(=O)(=O)N2[C@H](N3[C@@H](C=Cc4cccc1c34)C)C[C@@H](C=C2c1ccccc1)c1ccccc1 |
Title of publication | Catalytic Asymmetric Inverse-Electron-Demand Diels-Alder Reaction of N-Sulfonyl-1-Aza-1,3-Dienes |
Authors of publication | Jorge Esquivias; Ramón Gómez Arrayás; Juan C. Carretero |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2007 |
Journal volume | 129 |
Pages of publication | 1480 - 1481 |
a | 11.123 ± 0.005 Å |
b | 12.226 ± 0.005 Å |
c | 16.556 ± 0.009 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2251.4 ± 1.8 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 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 | 0.1311 |
Residual factor for significantly intense reflections | 0.0762 |
Weighted residual factors for significantly intense reflections | 0.1738 |
Weighted residual factors for all reflections included in the refinement | 0.2115 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
178836 (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 4/10/90. |
4109065.cif |
120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109065.cif |
57817 | 2012-05-22 | cif/ Adding structures of 4109065 via cif-deposit CGI script. |
4109065.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.