Crystallography Open Database

Information card for entry 7225644

Preview

Coordinates	7225644.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H17 Br O2
Calculated formula	C17 H17 Br O2
SMILES	Brc1ccc(C(O)CCC(=O)c2ccc(cc2)C)cc1
Title of publication	A metal-free transformation of alkynes to carbonyls directed by remote OH group
Authors of publication	Chen, Dao-Qian; Guo, Chun-Huan; Zhang, Heng-Rui; Jin, Dong-Po; Li, Xue-Song; Gao, Pin; Wu, Xin-Xing; Liu, Xue-Yuan; Liang, Yong-Min
Journal of publication	Green Chem.
Year of publication	2016
Journal volume	18
Journal issue	15
Pages of publication	4176
a	9.5598 ± 0.0006 Å
b	9.6393 ± 0.0007 Å
c	18.0624 ± 0.0012 Å
α	75.207 ± 0.006°
β	81.884 ± 0.006°
γ	72.871 ± 0.006°
Cell volume	1533.97 ± 0.19 Å³
Cell temperature	290.5 ± 0.9 K
Ambient diffraction temperature	290.5 ± 0.9 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0911
Residual factor for significantly intense reflections	0.0673
Weighted residual factors for significantly intense reflections	0.1682
Weighted residual factors for all reflections included in the refinement	0.1845
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
185557 (current)	2016-08-07	cif/ Updating files of 7225644 Original log message: Adding full bibliography for 7225644.cif.	7225644.cif
183871	2016-06-23	cif/ Adding structures of 7225644 via cif-deposit CGI script.	7225644.cif