Crystallography Open Database

Information card for entry 4108186

Preview

Coordinates	4108186.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H17 Cl O
Calculated formula	C23 H17 Cl O
SMILES	Clc1ccc(C(=C)[C@@H]2[C@@H](c3c(OC2)ccc2ccccc32)C#C)cc1
Title of publication	Ruthenium-Catalyzed Enantioselective Carbon-Carbon Bond Forming Reaction via Allenylidene-Ene Process: Synthetic Approach to Chiral Heterocycles Such As Chromane, Thiochromane, and 1,2,3,4-Tetrahydroquinoline Derivatives
Authors of publication	Koji Fukamizu; Yoshihiro Miyake; Yoshiaki Nishibayashi
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	10498 - 10499
a	9.9845 ± 0.0009 Å
b	20.7418 ± 0.0015 Å
c	25.4506 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	5270.7 ± 0.7 Å³
Cell temperature	173.1 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for all reflections included in the refinement	0.2058
Goodness-of-fit parameter for all reflections included in the refinement	1
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4108186.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108186.cif
56522	2012-05-11	cif/ Adding structures of 4108186 via cif-deposit CGI script.	4108186.cif