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Information card for entry 4114412
Preview
Coordinates | 4114412.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | frowh02 |
---|---|
Chemical name | 4a |
Formula | C19 H22 O7 |
Calculated formula | C19 H22 O7 |
SMILES | [C@@H]1(C(=O)C2=C(CCCO2)[C@@H]1c1c(cc(cc1OC)OC)OC)C(=O)OC.[C@H]1(C(=O)C2=C(CCCO2)[C@H]1c1c(cc(cc1OC)OC)OC)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 | 10.1639 ± 0.0019 Å |
b | 12.296 ± 0.002 Å |
c | 14.944 ± 0.003 Å |
α | 90° |
β | 109.88 ± 0.01° |
γ | 90° |
Cell volume | 1756.3 ± 0.6 Å3 |
Cell temperature | 193 ± 2 K |
Ambient diffraction temperature | 193 ± 2 K |
Number of distinct elements | 3 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0515 |
Residual factor for significantly intense reflections | 0.04 |
Weighted residual factors for significantly intense reflections | 0.0974 |
Weighted residual factors for all reflections included in the refinement | 0.1032 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
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. |
4114412.cif |
120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4114412.cif |
67726 | 2012-10-02 | cif/ Adding structures of 4114412 via cif-deposit CGI script. |
4114412.cif |
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Users of the data should acknowledge the original authors of the
structural data.