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Information card for entry 7151747
Preview
Coordinates | 7151747.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider |
Formula | C16 H12 N2 O |
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Calculated formula | C16 H12 N2 O |
SMILES | O=C(Nc1ccccc1)C(=C\c1ccccc1)\C#N |
Title of publication | Stereoselective control in the Staudinger reactions involving monosubstituted ketenes with electron acceptor substituents: experimental investigation and theoretical rationalization. |
Authors of publication | Qi, Hengzhen; Li, Xinyao; Xu, Jiaxi |
Journal of publication | Organic & biomolecular chemistry |
Year of publication | 2011 |
Journal volume | 9 |
Journal issue | 8 |
Pages of publication | 2702 - 2714 |
a | 12.294 ± 0.004 Å |
b | 4.9467 ± 0.0014 Å |
c | 20.381 ± 0.006 Å |
α | 90° |
β | 101.322 ± 0.004° |
γ | 90° |
Cell volume | 1215.3 ± 0.6 Å3 |
Cell temperature | 93 ± 2 K |
Ambient diffraction temperature | 93 ± 2 K |
Number of distinct elements | 4 |
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 | 0.0715 |
Residual factor for significantly intense reflections | 0.0453 |
Weighted residual factors for significantly intense reflections | 0.0937 |
Weighted residual factors for all reflections included in the refinement | 0.1044 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7151747.cif |
180303 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/17. |
7151747.cif |
120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151747.cif |
35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151747.cif |
21252 | 2011-06-22 | ../uploads/cif-deposit/cod/cif Adding structures of 7151746, 7151747 via cif-deposit CGI script. |
7151747.cif |
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Users of the data should acknowledge the original authors of the
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