Crystallography Open Database

Information card for entry 7118892

Preview

Coordinates	7118892.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 Br N O
Calculated formula	C18 H16 Br N O
SMILES	c1c(cc2c(c1)N([C@@H]1c3c(cccc3)CC[C@H]21)C(=O)C)Br.c1c(cc2c(c1)N([C@H]1c3c(cccc3)CC[C@@H]21)C(=O)C)Br
Title of publication	Intermolecular dearomative C2-arylation of N-Ac indoles activated by FeCl3.
Authors of publication	Nandi, Raj Kumar; Ratsch, Friederike; Beaud, Rodolphe; Guillot, Régis; Kouklovsky, Cyrille; Vincent, Guillaume
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	30
Pages of publication	5328 - 5331
a	7.9573 ± 0.0003 Å
b	9.6303 ± 0.0003 Å
c	10.5963 ± 0.0003 Å
α	68.147 ± 0.001°
β	75.128 ± 0.002°
γ	69.312 ± 0.001°
Cell volume	697.7 ± 0.04 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 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	0.0362
Residual factor for significantly intense reflections	0.0285
Weighted residual factors for significantly intense reflections	0.067
Weighted residual factors for all reflections included in the refinement	0.0694
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
182597 (current)	2016-05-06	cif/ Updating files of 7118890, 7118891, 7118892 Original log message: Adding full bibliography for 7118890--7118892.cif.	7118892.cif
178151	2016-03-12	cif/ Adding structures of 7118890, 7118891, 7118892 via cif-deposit CGI script.	7118892.cif