Crystallography Open Database

Information card for entry 4036185

Preview

Coordinates	4036185.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	compound 3
Formula	C19 H22 O3
Calculated formula	C19 H22 O3
SMILES	O1[C@](O[C@@H](C[C@@H]1C)C)(c1ccc(cc1)OC)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	9.3674 ± 0.001 Å
b	18.924 ± 0.002 Å
c	9.5002 ± 0.001 Å
α	90°
β	92.427 ± 0.007°
γ	90°
Cell volume	1682.6 ± 0.3 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 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	0.1458
Residual factor for significantly intense reflections	0.0877
Weighted residual factors for significantly intense reflections	0.1433
Weighted residual factors for all reflections included in the refinement	0.1621
Goodness-of-fit parameter for all reflections included in the refinement	1.166
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
234359 (current)	2019-11-23	cif/ Adding structures of 4036183, 4036184, 4036185, 4036186 via cif-deposit CGI script.	4036185.cif