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Information card for entry 1505845
Preview
Coordinates | 1505845.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C14 H15 N O4 |
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Calculated formula | C14 H15 N O4 |
SMILES | O=C1N(C(=O)c2c1cccc2)C[C@@H](O)[C@H](C)C(=O)C.O=C1N(C(=O)c2c1cccc2)C[C@H](O)[C@@H](C)C(=O)C |
Title of publication | Hydrogen-mediated aldol reductive coupling of vinyl ketones catalyzed by rhodium: high syn-selectivity through the effect of tri-2-furylphosphine. |
Authors of publication | Jung, Cheol-Kyu; Garner, Susan A.; Krische, Michael J. |
Journal of publication | Organic letters |
Year of publication | 2006 |
Journal volume | 8 |
Journal issue | 3 |
Pages of publication | 519 - 522 |
a | 15.469 ± 0.0017 Å |
b | 7.263 ± 0.003 Å |
c | 22.129 ± 0.007 Å |
α | 90° |
β | 90 ± 0.006° |
γ | 90° |
Cell volume | 2486.2 ± 1.3 Å3 |
Cell temperature | 268 ± 2 K |
Ambient diffraction temperature | 268 ± 2 K |
Number of distinct elements | 4 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.2741 |
Residual factor for significantly intense reflections | 0.1036 |
Weighted residual factors for significantly intense reflections | 0.1515 |
Weighted residual factors for all reflections included in the refinement | 0.2154 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.194 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1505845.cif |
120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505845.cif |
47784 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1505845 via cif-deposit CGI script. |
1505845.cif |
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Users of the data should acknowledge the original authors of the
structural data.