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Information card for entry 4114411
Preview
Coordinates | 4114411.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | frowh01 |
---|---|
Chemical name | 12a |
Formula | C21 H26 O6 |
Calculated formula | C21 H26 O6 |
SMILES | [C@H]1(C(=O)C2=CCCC[C@@]2([C@H]1c1c(cc(cc1OC)OC)OC)C)C(=O)OC.[C@@H]1(C(=O)C2=CCCC[C@]2([C@@H]1c1c(cc(cc1OC)OC)OC)C)C(=O)OC |
Title of publication | Polarizing the Nazarov Cyclization: Efficient Catalysis under Mild Conditions |
Authors of publication | Wei He; Xiufeng Sun; Alison J. Frontier |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2003 |
Journal volume | 125 |
Pages of publication | 14278 - 14279 |
a | 7.2589 ± 0.0004 Å |
b | 10.2403 ± 0.0005 Å |
c | 13.9655 ± 0.0007 Å |
α | 74.568 ± 0.001° |
β | 85.452 ± 0.001° |
γ | 74.785 ± 0.001° |
Cell volume | 965.55 ± 0.09 Å3 |
Cell temperature | 193 ± 2 K |
Ambient diffraction temperature | 193 ± 2 K |
Number of distinct elements | 3 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0495 |
Residual factor for significantly intense reflections | 0.0407 |
Weighted residual factors for significantly intense reflections | 0.103 |
Weighted residual factors for all reflections included in the refinement | 0.1085 |
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 |
Revision | Date | Message | Files |
---|---|---|---|
178915 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/44. |
4114411.cif |
120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4114411.cif |
67725 | 2012-10-02 | cif/ Adding structures of 4114411 via cif-deposit CGI script. |
4114411.cif |
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Users of the data should acknowledge the original authors of the
structural data.