Crystallography Open Database

Information card for entry 1516598

Preview

Coordinates	1516598.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H27 Br N2 O3 S
Calculated formula	C29 H27 Br N2 O3 S
SMILES	Brc1c(C(C(=O)N(S(=O)(=O)c2ccc(cc2)C)c2ccccc2)c2ccccc2)ccc(N(C)C)c1
Title of publication	Generation of gold carbenes in water: efficient intermolecular trapping of the α-oxo gold carbenoids by indoles and anilines
Authors of publication	Li, Long; Shu, Chao; Zhou, Bo; Yu, Yong-Fei; Xiao, Xin-Yu; Ye, Long-Wu
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	10
Pages of publication	4057
a	12.621 ± 0.0006 Å
b	9.6352 ± 0.0007 Å
c	21.5566 ± 0.0018 Å
α	90°
β	94.967 ± 0.005°
γ	90°
Cell volume	2611.6 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.1057
Residual factor for significantly intense reflections	0.0623
Weighted residual factors for significantly intense reflections	0.1446
Weighted residual factors for all reflections included in the refinement	0.1724
Goodness-of-fit parameter for all reflections included in the refinement	0.88
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.	1516598.cif
129586	2015-01-13	cif/1 Fixing Z values and formulae for several entries	1516598.cif
123378	2014-09-08	cif/ Updating files of 1516597, 1516598 Original log message: Adding full bibliography for 1516597--1516598.cif.	1516598.cif
116411	2014-06-11	cif/ Adding structures of 1516597, 1516598 via cif-deposit CGI script.	1516598.cif