Crystallography Open Database

Information card for entry 1504695

Preview

Coordinates	1504695.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H28 Br O3 S2
Calculated formula	C29.5 H21 Br O3 S2
Title of publication	Chirality transfer in gold-catalyzed carbothiolation of o-alkynylphenyl 1-arylethyl sulfides.
Authors of publication	Nakamura, Itaru; Sato, Takuma; Terada, Masahiro; Yamamoto, Yoshinori
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	13
Pages of publication	2649 - 2651
a	14.01 ± 0.004 Å
b	6.504 ± 0.002 Å
c	14.749 ± 0.005 Å
α	90°
β	99.9391 ± 0.0017°
γ	90°
Cell volume	1323.8 ± 0.7 Å³
Cell temperature	173.1 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for all reflections included in the refinement	0.1206
Goodness-of-fit parameter for all reflections included in the refinement	0.903
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1504695.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504695.cif
42296	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504695 via cif-deposit CGI script.	1504695.cif