Crystallography Open Database

Information card for entry 7225884

Preview

Coordinates	7225884.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H18 O2
Calculated formula	C22 H18 O2
SMILES	O(c1c(c2c(cc1)cccc2)C)C1(c2c(C=CC1=O)cccc2)C
Title of publication	Direct halogenative dearomatization of 2-naphthols by NXS (X = Cl, Br) in water
Authors of publication	Zhang, Zhenbei; Sun, Qiangsheng; Xu, Daqian; Xia, Chungu; Sun, Wei
Journal of publication	Green Chem.
Year of publication	2016
Journal volume	18
Journal issue	20
Pages of publication	5485
a	8.8686 ± 0.0003 Å
b	6.9699 ± 0.0003 Å
c	27.0903 ± 0.001 Å
α	90°
β	98.69 ± 0.003°
γ	90°
Cell volume	1655.32 ± 0.11 Å³
Cell temperature	294.9 ± 0.3 K
Ambient diffraction temperature	294.9 ± 0.3 K
Number of distinct elements	3
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	0.0868
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for significantly intense reflections	0.1229
Weighted residual factors for all reflections included in the refinement	0.1434
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
188250 (current)	2016-11-08	cif/ Updating files of 7225884 Original log message: Adding full bibliography for 7225884.cif.	7225884.cif
184381	2016-07-12	cif/ Adding structures of 7225884 via cif-deposit CGI script.	7225884.cif