Crystallography Open Database

Information card for entry 4118293

Preview

Coordinates	4118293.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	ubsc12
Formula	C31 H26 Cl2 O
Calculated formula	C31 H26 Cl2 O
SMILES	Clc1cc2C[C@H]3OC(C[C@]3(Cc2cc1)Cc1ccc(Cl)cc1)(c1ccccc1)c1ccccc1.Clc1cc2C[C@@H]3OC(C[C@@]3(Cc2cc1)Cc1ccc(Cl)cc1)(c1ccccc1)c1ccccc1
Title of publication	Copper-Catalyzed Intramolecular Alkene Carboetherification: Synthesis of Fused-Ring and Bridged-Ring Tetrahydrofurans
Authors of publication	Yan Miller; Lei Miao; Azade S. Hosseini; Sherry R. Chemler
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	12149 - 12156
a	19.425 ± 0.003 Å
b	10.67 ± 0.0015 Å
c	25.538 ± 0.004 Å
α	90°
β	110.452 ± 0.003°
γ	90°
Cell volume	4959.5 ± 1.3 Å³
Cell temperature	100 ± 0.5 K
Ambient diffraction temperature	100 ± 0.5 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0941
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.1002
Weighted residual factors for all reflections included in the refinement	0.1187
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
178953 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/82.	4118293.cif
75817	2013-03-13	cif/ Adding structures of 4118293 via cif-deposit CGI script.	4118293.cif