Crystallography Open Database

Information card for entry 7154145

Preview

Coordinates	7154145.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H30 N3 O3 S2
Calculated formula	C33 H30 N3 O3 S2
SMILES	S(=O)(=O)(N=n1c(Cc2ccccc2)c(c2[nH]c3c(c2c1)cccc3)c1ccccc1)c1ccc(cc1)C.S(=O)(C)C
Title of publication	Silver(i)-catalyzed annulation for the regioselective synthesis of N-imino-γ-carbolinium ylides from hydrazones of indole-3-carbonyl derivatives and propargylic alcohols.
Authors of publication	Zhu, Yu; Shen, Xin-Rui; Tang, Hai-Tao; Lin, Min; Zhan, Zhuang-Ping
Journal of publication	Organic & biomolecular chemistry
Year of publication	2014
Journal volume	12
Journal issue	47
Pages of publication	9514 - 9518
a	7.8264 ± 0.0016 Å
b	11.561 ± 0.002 Å
c	16.718 ± 0.003 Å
α	96.36 ± 0.03°
β	95.09 ± 0.03°
γ	102.82 ± 0.03°
Cell volume	1455.8 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0684
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.1727
Weighted residual factors for all reflections included in the refinement	0.2362
Goodness-of-fit parameter for all reflections included in the refinement	0.97
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
180327 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/41.	7154145.cif
128425	2014-12-06	cif/ Updating files of 7154145, 7154146 Original log message: Adding full bibliography for 7154145--7154146.cif.	7154145.cif
125490	2014-10-17	cif/ Adding structures of 7154145, 7154146 via cif-deposit CGI script.	7154145.cif