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Information card for entry 4027846
Preview
Coordinates | 4027846.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C20 H22 O2 |
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Calculated formula | C20 H22 O2 |
SMILES | CC1(C)[C@@H]2[C@H](CC[C@H]1C2)OC(=O)c1cc2c(cc1)cccc2 |
Title of publication | Hyperconjugation Involving Strained Carbon-Carbon Bonds. Structural Analysis of Ester and Ether Derivatives and One-Bond 13C-13C Coupling Constants of α- and β-Nopinol |
Authors of publication | Shinn Dee Yeoh; Colin E. Skene; Jonathan M. White |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2013 |
Journal volume | 78 |
Pages of publication | 311 - 319 |
a | 18.527 ± 0.0003 Å |
b | 7.489 ± 0.0001 Å |
c | 11.4673 ± 0.0002 Å |
α | 90° |
β | 96.453 ± 0.002° |
γ | 90° |
Cell volume | 1580.99 ± 0.04 Å3 |
Cell temperature | 130 ± 2 K |
Ambient diffraction temperature | 130 ± 2 K |
Number of distinct elements | 3 |
Space group number | 5 |
Hermann-Mauguin space group symbol | C 1 2 1 |
Hall space group symbol | C 2y |
Residual factor for all reflections | 0.0364 |
Residual factor for significantly intense reflections | 0.0351 |
Weighted residual factors for significantly intense reflections | 0.0974 |
Weighted residual factors for all reflections included in the refinement | 0.0986 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
178457 (current) | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/78. |
4027846.cif |
93887 | 2014-01-20 | cif/ Adding structures of 4027846 via cif-deposit CGI script. |
4027846.cif |
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Users of the data should acknowledge the original authors of the
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