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Information card for entry 4109331
Preview
Coordinates | 4109331.cif |
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Original paper (by DOI) | HTML |
Formula | C24 H22 O1.5 P |
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Calculated formula | C24 H21 O1.5 P |
SMILES | P(=O)(C(C#C)(c1ccccc1)C1CC1)(c1ccccc1)c1ccccc1.O |
Title of publication | Ruthenium-Catalyzed Reactions of 1-Cyclopropyl-2-propyn-1-ols with Anilines and Water via Allenylidene Intermediates: Selective Preparation of Tri- and Tetrasubstituted Conjugated Enynes |
Authors of publication | Yoshihiro Yamauchi; Gen Onodera; Ken Sakata; Masahiro Yuki; Yoshihiro Miyake; Sakae Uemura; Yoshiaki Nishibayashi |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2007 |
Journal volume | 129 |
Pages of publication | 5175 - 5179 |
a | 10.2129 ± 0.001 Å |
b | 12.7886 ± 0.0012 Å |
c | 16.5713 ± 0.0014 Å |
α | 100.309 ± 0.006° |
β | 100.679 ± 0.0019° |
γ | 105.315 ± 0.002° |
Cell volume | 1991.2 ± 0.3 Å3 |
Cell temperature | 173.1 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for significantly intense reflections | 0.0647 |
Weighted residual factors for all reflections included in the refinement | 0.1739 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
Diffraction radiation wavelength | 0.71069 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. |
4109331.cif |
120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109331.cif |
58097 | 2012-05-25 | cif/ Adding structures of 4109331 via cif-deposit CGI script. |
4109331.cif |
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Users of the data should acknowledge the original authors of the
structural data.