Crystallography Open Database

Information card for entry 4064666

Preview

Coordinates	4064666.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H20 O2 S
Calculated formula	C17 H18 O2 S
SMILES	S(C1OC(=O)C=C1Cc1ccccc1)C1CCCCC1
Title of publication	Cobalt-Catalyzed Thiolative Lactonization of Alkynes with Double CO Incorporation
Authors of publication	Higuchi, Yoshihiro; Atobe, Shingo; Tanaka, Michiru; Kamiya, Ikuyo; Yamamoto, Takuya; Nomoto, Akihiro; Sonoda, Motohiro; Ogawa, Akiya
Journal of publication	Organometallics
Year of publication	2011
Journal volume	30
Journal issue	17
Pages of publication	4539
a	10.061 ± 0.002 Å
b	11.892 ± 0.003 Å
c	13.945 ± 0.003 Å
α	90°
β	102.126 ± 0.006°
γ	90°
Cell volume	1631.2 ± 0.6 Å³
Cell temperature	296.1 K
Ambient diffraction temperature	296.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for significantly intense reflections	0.1292
Weighted residual factors for all reflections included in the refinement	0.1304
Goodness-of-fit parameter for all reflections included in the refinement	1.17
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4064666.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4064666.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4064666.cif
32987	2012-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4064666 via cif-deposit CGI script.	4064666.cif