Crystallography Open Database

Information card for entry 1502172

Preview

Coordinates	1502172.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H28 O S
Calculated formula	C20 H28 O S
SMILES	S=C1C2=C(C(CC2(C)C)(C)C)C(=O)C2=C1C(CC2(C)C)(C)C
Title of publication	Air- and moisture-stable p-monothiobenzoquinones incorporated in an octaalkyl-s-hydrindacene skeleton.
Authors of publication	Hachiya, Makoto; Ito, Mikinao; Matsuo, Tsukasa; Hashizume, Daisuke; Fueno, Hiroyuki; Tanaka, Kazuyoshi; Tamao, Kohei
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	10
Pages of publication	2666 - 2669
a	6.0074 ± 0.0001 Å
b	19.0009 ± 0.0004 Å
c	15.4033 ± 0.0004 Å
α	90°
β	90.4817 ± 0.001°
γ	90°
Cell volume	1758.16 ± 0.07 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	4
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	0.065
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.1184
Weighted residual factors for all reflections included in the refinement	0.1276
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1502172.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502172.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502172.cif
35487	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502172, 1502173, 1502174, 1502175, 1502176, 1502177 via cif-deposit CGI script.	1502172.cif