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Information card for entry 4023548
Preview
Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 4023548.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C14 H14 Br O2.5 |
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Calculated formula | C14 H14 Br O2.5 |
SMILES | Brc1ccc(C2CCC(=O)C3=C2OCC3)cc1.O |
Title of publication | Lewis Acid-Mediated Reactions of 1-Cyclopropyl-2-arylethanone Derivatives with Allenic Ester, Ethyl Acetoacetate, and Methyl Acrylate |
Authors of publication | Min Shi; Xiang-Ying Tang; Yong-Hua Yang |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2008 |
Journal volume | 73 |
Pages of publication | 5311 - 5318 |
a | 45.814 ± 0.007 Å |
b | 9.4317 ± 0.0013 Å |
c | 11.6643 ± 0.0016 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 5040.2 ± 1.2 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
Space group number | 43 |
Hermann-Mauguin space group symbol | F d d 2 |
Hall space group symbol | F 2 -2d |
Residual factor for all reflections | 0.0612 |
Residual factor for significantly intense reflections | 0.0469 |
Weighted residual factors for significantly intense reflections | 0.0979 |
Weighted residual factors for all reflections included in the refinement | 0.1013 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.916 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4023548.html
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Users of the data should acknowledge the original authors of the
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