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Information card for entry 4110053
Preview
Coordinates | 4110053.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C23 H20 N2 O2 |
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Calculated formula | C23 H20 N2 O2 |
SMILES | O=C(OCC)C1=CC[C@H](c2ccccc2)C([C@@H]1c1ccccc1)(C#N)C#N |
Title of publication | Phosphine-Catalyzed [4 + 2] Annulation: Synthesis of Cyclohexenes |
Authors of publication | Yang S. Tran; Ohyun Kwon |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2007 |
Journal volume | 129 |
Pages of publication | 12632 - 12633 |
a | 6.276 ± 0.0012 Å |
b | 13.602 ± 0.003 Å |
c | 21.238 ± 0.004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1813 ± 0.6 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0377 |
Residual factor for significantly intense reflections | 0.0293 |
Weighted residual factors for significantly intense reflections | 0.0598 |
Weighted residual factors for all reflections included in the refinement | 0.0636 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
178871 (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 4/11/00. |
4110053.cif |
120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4110053.cif |
59221 | 2012-06-05 | cif/4/ Setting up the svn:keywords property on the recently moved CIFs, so that the file checked out under English locales do not contain high-bit-set characters. |
4110053.cif |
59116 | 2012-06-03 | smi/7 Adding SMILES for metal carbonyls. cif/4 Moving files wrongly appearing as 4/4xxyyzz.cif as 4/xx/yy/4xxyyzz.cif |
4110053.cif |
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Users of the data should acknowledge the original authors of the
structural data.