Crystallography Open Database

Information card for entry 1548110

Preview

Coordinates	1548110.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-Allyl-3-(allylsulfinyl)-1H-indole
Formula	C14 H15 N O S
Calculated formula	C14 H15 N O S
SMILES	S(=O)(c1c2c([nH]c1CC=C)cccc2)CC=C
Title of publication	Dual vicinal functionalisation of heterocycles <i>via</i> an interrupted Pummerer coupling/[3,3]-sigmatropic rearrangement cascade.
Authors of publication	Šiaučiulis, Mindaugas; Sapmaz, Selma; Pulis, Alexander P.; Procter, David J.
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	3
Pages of publication	754 - 759
a	17.7719 ± 0.0016 Å
b	8.1203 ± 0.0007 Å
c	19.0328 ± 0.0019 Å
α	90°
β	110.633 ± 0.011°
γ	90°
Cell volume	2570.5 ± 0.5 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1032
Residual factor for significantly intense reflections	0.0532
Weighted residual factors for significantly intense reflections	0.0889
Weighted residual factors for all reflections included in the refinement	0.1068
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation probe	x-ray
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
228873 (current)	2019-11-17	cif/ Updating files of 1548110, 1548111 Original log message: Adding full bibliography for 1548110--1548111.cif.	1548110.cif
214153	2019-03-18	cif/1 Fixing Z values and formulae	1548110.cif
203314	2017-11-18	cif/ Adding structures of 1548110, 1548111 via cif-deposit CGI script.	1548110.cif