Crystallography Open Database

Information card for entry 1518999

1518998 << 1518999 >> 1519000

Preview

Coordinates	1518999.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H13 F O3 S
Calculated formula	C17 H13 F O3 S
SMILES	c1(ccccc1)S(=O)(=O)c1cc(C)oc1c1ccc(cc1)F
Title of publication	Bi(OTf)3-Mediated Cycloisomerization of γ-Alkynyl Arylketones: Application to the Synthesis of Substituted Furans.
Authors of publication	Chang, Meng-Yang; Cheng, Yu-Chieh; Lu, Yi-Ju
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	5
Pages of publication	1264 - 1267
a	9.2698 ± 0.0004 Å
b	11.0134 ± 0.0005 Å
c	15.0573 ± 0.0007 Å
α	90°
β	105.111 ± 0.002°
γ	90°
Cell volume	1484.08 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0426
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.1035
Weighted residual factors for all reflections included in the refinement	0.1286
Goodness-of-fit parameter for all reflections included in the refinement	1.245
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518999.cif
134719	2015-04-04	cif/ Adding structures of 1518999 via cif-deposit CGI script.	1518999.cif