Crystallography Open Database

Information card for entry 4516830

Preview

Coordinates	4516830.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H30 O3
Calculated formula	C21 H30 O3
SMILES	O=C([C@@]1(O)[C@@]2([C@H]([C@H]3[C@H](CC2)[C@@]2(C(=CC(=O)CC2)CC3)C)CC1)C)C
Title of publication	Silver(I)-Promoted Cascade Reaction of Propargylic Alcohols, Carbon Dioxide, and Vicinal Diols: Thermodynamically Favorable Route to Cyclic Carbonates.
Authors of publication	Zhou, Zhi-Hua; Song, Qing-Wen; He, Liang-Nian
Journal of publication	ACS omega
Year of publication	2017
Journal volume	2
Journal issue	1
Pages of publication	337 - 345
a	6.08329 ± 0.00007 Å
b	10.36929 ± 0.00011 Å
c	28.0962 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1772.29 ± 0.03 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0309
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.0791
Weighted residual factors for all reflections included in the refinement	0.0792
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
239574 (current)	2019-11-24	cif/ Adding structures of 4516830 via cif-deposit CGI script.	4516830.cif