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Information card for entry 4036184
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Coordinates | 4036184.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | compound 2 |
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Formula | C18 H19 N O4 |
Calculated formula | C18 H19 N O4 |
SMILES | O1C(O[C@H](C[C@H]1C)C)(c1ccc(cc1)N(=O)=O)c1ccccc1 |
Title of publication | Effect of remote aryl substituents on the conformational equilibria of 2,2-diaryl-1,3-dioxanes: importance of electrostatic interactions. |
Authors of publication | Bailey, William F.; Lambert, Kyle M.; Wiberg, Kenneth B.; Mercado, Brandon Q. |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2015 |
Journal volume | 80 |
Journal issue | 8 |
Pages of publication | 4108 - 4115 |
a | 7.7461 ± 0.0002 Å |
b | 13.7554 ± 0.0003 Å |
c | 8.0544 ± 0.0006 Å |
α | 90° |
β | 106.57 ± 0.007° |
γ | 90° |
Cell volume | 822.56 ± 0.07 Å3 |
Cell temperature | 93 ± 2 K |
Ambient diffraction temperature | 93 ± 2 K |
Number of distinct elements | 4 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0731 |
Residual factor for significantly intense reflections | 0.0615 |
Weighted residual factors for significantly intense reflections | 0.1639 |
Weighted residual factors for all reflections included in the refinement | 0.1909 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.111 |
Diffraction radiation wavelength | 1.54187 Å |
Diffraction radiation type | CuKα |
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/4036184.html
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