Crystallography Open Database

Information card for entry 1518278

Preview

Coordinates	1518278.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	N-(4-acetyl-5-methyl-3-phenyl-1H-pyrrol-2-yl)-N-phenylmethanesulfonamide
Formula	C20 H20 N2 O3 S
Calculated formula	C20 H20 N2 O3 S
SMILES	S(=O)(=O)(N(c1[nH]c(c(c1c1ccccc1)C(=O)C)C)c1ccccc1)C
Title of publication	Atom-economic generation of gold carbenes: gold-catalyzed formal [3+2] cycloaddition between ynamides and isoxazoles
Authors of publication	Zhou, Ai-Hua; He, Qiao; Shu, Chao; Yu, Yong-Fei; Liu, Shuang; Zhao, Tian; Zhang, Wei; Lu, Xin; Ye, Long-Wu
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	2
Pages of publication	1265
a	11.5572 ± 0.0006 Å
b	15.5085 ± 0.0008 Å
c	20.8957 ± 0.001 Å
α	90°
β	94.733 ± 0.005°
γ	90°
Cell volume	3732.5 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0562
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.1283
Weighted residual factors for all reflections included in the refinement	0.1399
Goodness-of-fit parameter for all reflections included in the refinement	0.704
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.	1518278.cif
133101	2015-03-06	cif/ Updating files of 1518278 Original log message: Adding full bibliography for 1518278.cif.	1518278.cif
127529	2014-11-20	cif/ Adding structures of 1518278 via cif-deposit CGI script.	1518278.cif