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Information card for entry 4118636
Preview
Coordinates | 4118636.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C22 H28 O3 |
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Calculated formula | C22 H28 O3 |
SMILES | c1(ccccc1)/C=C/[C@@](C(=C=C(C)C)C1CCCCC1)(C(=O)OC)O |
Title of publication | Scope and Mechanistic Analysis of the Enantioselective Synthesis of Allenes by Rhodium-Catalyzed Tandem Ylide Formation/[2,3]-Sigmatropic Rearrangement between Donor/Acceptor Carbenoids and Propargylic Alcohols |
Authors of publication | Zhanjie Li; Vyacheslav Boyarskikh; Jørn H. Hansen; Jochen Autschbach; Djamaladdin G. Musaev; Huw M. L. Davies |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2012 |
Journal volume | 134 |
Pages of publication | 15497 - 15504 |
a | 5.9599 ± 0.0004 Å |
b | 14.1275 ± 0.0007 Å |
c | 11.3539 ± 0.0006 Å |
α | 90° |
β | 92.37 ± 0.005° |
γ | 90° |
Cell volume | 955.16 ± 0.09 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 3 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0532 |
Residual factor for significantly intense reflections | 0.0455 |
Weighted residual factors for significantly intense reflections | 0.1037 |
Weighted residual factors for all reflections included in the refinement | 0.1116 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4118636.html
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structural data.