Crystallography Open Database

Information card for entry 4126328

Preview

Coordinates	4126328.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H22 O2
Calculated formula	C12 H22 O2
SMILES	O[C@@H]([C@]1([C@H](O)C[C@@H](C1)C(=C)C)C)CC
Title of publication	Photoinduced Carboborative Ring Contraction Enables Regio- and Stereoselective Synthesis of Multiply Substituted Five-Membered Carbocycles and Heterocycles.
Authors of publication	Jin, Shengfei; Nguyen, Vu T.; Dang, Hang T.; Nguyen, Dat P.; Arman, Hadi D.; Larionov, Oleg V.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
a	7.2193 ± 0.0004 Å
b	6.1407 ± 0.0004 Å
c	13.5485 ± 0.0007 Å
α	90°
β	92.901 ± 0.005°
γ	90°
Cell volume	599.86 ± 0.06 Å³
Cell temperature	98 K
Ambient diffraction temperature	98 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0383
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.0925
Weighted residual factors for all reflections included in the refinement	0.0937
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
199706 (current)	2017-08-11	cif/ Adding structures of 4126328 via cif-deposit CGI script.	4126328.cif