Crystallography Open Database

Information card for entry 7222257

Preview

Coordinates	7222257.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3a
Formula	C17 H14 O2
Calculated formula	C17 H14 O2
SMILES	Oc1c(c2c(cc1)cccc2)C(O)c1ccccc1
Title of publication	A direct approach for the expedient synthesis of unsymmetrical ethers by employing bromodimethylsulfonium bromide (BDMS) mediated C‒S bond cleavage of naphthalene-2-ol sulfides
Authors of publication	Islam, Kobirul; Sidick Basha, R.; Dar, Ajaz A.; Das, Deb K.; Khan, Abu T.
Journal of publication	RSC Adv.
Year of publication	2015
Journal volume	5
Journal issue	97
Pages of publication	79759
a	4.7273 ± 0.0006 Å
b	13.5885 ± 0.0016 Å
c	20.003 ± 0.003 Å
α	90°
β	96.613 ± 0.007°
γ	90°
Cell volume	1276.4 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 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	0.0903
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.1169
Weighted residual factors for all reflections included in the refinement	0.1452
Goodness-of-fit parameter for all reflections included in the refinement	0.845
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7222257.cif
158211	2015-09-22	cif/ Adding structures of 7222257, 7222258 via cif-deposit CGI script.	7222257.cif