Crystallography Open Database

Information card for entry 1547074

Preview

Coordinates	1547074.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H29 Br N2 O3 S
Calculated formula	C21 H29 Br N2 O3 S
SMILES	[Br-].S(=O)(=O)(N1c2ccccc2[C@H]([N+](CC)(CC)CC)[C@H]1O)c1ccc(cc1)C.[Br-].S(=O)(=O)(N1c2ccccc2[C@@H]([N+](CC)(CC)CC)[C@@H]1O)c1ccc(cc1)C
Title of publication	2-Hydroxyindoline-3-triethylammonium Bromide: A Reagent for Formal C3-Electrophilic Reactions of Indoles.
Authors of publication	Abe, Takumi; Suzuki, Takuro; Anada, Masahiro; Matsunaga, Shigeki; Yamada, Koji
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	16
Pages of publication	4275 - 4278
a	37.0871 ± 0.0009 Å
b	18.9011 ± 0.0004 Å
c	13.1357 ± 0.0003 Å
α	90°
β	106.015 ± 0.008°
γ	90°
Cell volume	8850.6 ± 0.5 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	6
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	0.0799
Residual factor for significantly intense reflections	0.0618
Weighted residual factors for significantly intense reflections	0.1576
Weighted residual factors for all reflections included in the refinement	0.1673
Goodness-of-fit parameter for all reflections included in the refinement	1.099
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
200590 (current)	2017-09-12	cif/ Adding structures of 1547074 via cif-deposit CGI script.	1547074.cif