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Information card for entry 4110992
Preview
Coordinates | 4110992.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C25 H26 Br N2 O5.5 |
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Calculated formula | C25 H26 Br N2 O5.5 |
SMILES | Brc1ccc(C(=O)OCC/C=C/[C@H]2[C@H]3N(C(=O)Nc4ccc(cc34)C(=O)OCC)CC2)cc1.O |
Title of publication | Remote Control of Diastereoselectivity in Intramolecular Reactions of Chiral Allylsilanes |
Authors of publication | Weston R. Judd; Sooho Ban; Jeffrey Aubé |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2006 |
Journal volume | 128 |
Pages of publication | 13736 - 13741 |
a | 21.28 ± 0.009 Å |
b | 26.196 ± 0.009 Å |
c | 8.466 ± 0.003 Å |
α | 90° |
β | 100.593 ± 0.012° |
γ | 90° |
Cell volume | 4639 ± 3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 5 |
Hermann-Mauguin space group symbol | C 1 2 1 |
Hall space group symbol | C 2y |
Residual factor for all reflections | 0.1231 |
Residual factor for significantly intense reflections | 0.1119 |
Weighted residual factors for significantly intense reflections | 0.2853 |
Weighted residual factors for all reflections included in the refinement | 0.2938 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4110992.cif |
120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4110992.cif |
60515 | 2012-06-15 | cif/ Adding structures of 4110992 via cif-deposit CGI script. |
4110992.cif |
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Users of the data should acknowledge the original authors of the
structural data.