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Information card for entry 4025764
Preview
Coordinates | 4025764.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C22 H24 Br N2 O2 |
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Calculated formula | C22 H24 Br N2 O2 |
SMILES | Brc1ccc(cc1)N([C@@H]1[C@H](c2ccccc2C=C1)NC(=O)OC(C)(C)C)C.Brc1ccc(cc1)N([C@H]1[C@@H](c2ccccc2C=C1)NC(=O)OC(C)(C)C)C |
Title of publication | Iridium-Catalyzed Asymmetric Ring Opening of Azabicyclic Alkenes by Amines |
Authors of publication | Yuhua Long; Dingqiao Yang; Zhenming Zhang; Yujuan Wu; Heping Zeng; Yu Chen |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2010 |
Journal volume | 75 |
Pages of publication | 7291 - 7299 |
a | 11.3635 ± 0.0007 Å |
b | 18.3224 ± 0.0011 Å |
c | 10.5427 ± 0.0006 Å |
α | 90° |
β | 106.89 ± 0.004° |
γ | 90° |
Cell volume | 2100.4 ± 0.2 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 5 |
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 | 0.1599 |
Residual factor for significantly intense reflections | 0.0586 |
Weighted residual factors for significantly intense reflections | 0.1262 |
Weighted residual factors for all reflections included in the refinement | 0.1664 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4025764.cif |
91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4025764.cif |
34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4025764.cif |
11569 | 2011-02-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4025764 via cif-deposit CGI script. |
4025764.cif |
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Users of the data should acknowledge the original authors of the
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