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Information card for entry 4027349
Preview
Coordinates | 4027349.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider |
Formula | C16 H24 O3 |
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Calculated formula | C16 H24 O3 |
SMILES | O=C(OC1=CCCC(=O)/C1=C/C(C)(C)C)C(C)(C)C |
Title of publication | Rhodium-Catalyzed Carbonylation of Cyclopropyl Substituted Propargyl Esters: A Tandem 1,3-Acyloxy Migration [5 + 1] Cycloaddition |
Authors of publication | Dongxu Shu; Xiaoxun Li; Min Zhang; Patrick J. Robichaux; Ilia A. Guzei; Weiping Tang |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2012 |
Journal volume | 77 |
Pages of publication | 6463 - 6472 |
a | 10.5042 ± 0.0002 Å |
b | 6.092 ± 0.0001 Å |
c | 24.0074 ± 0.0004 Å |
α | 90° |
β | 95.815 ± 0.001° |
γ | 90° |
Cell volume | 1528.37 ± 0.05 Å3 |
Cell temperature | 100 ± 1 K |
Ambient diffraction temperature | 100 ± 1 K |
Number of distinct elements | 3 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0388 |
Residual factor for significantly intense reflections | 0.0361 |
Weighted residual factors for significantly intense reflections | 0.1272 |
Weighted residual factors for all reflections included in the refinement | 0.131 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.173 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4027349.cif |
176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4027349.cif |
81431 | 2013-04-15 | cif/ Adding structures of 4027349 via cif-deposit CGI script. |
4027349.cif |
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Users of the data should acknowledge the original authors of the
structural data.