Crystallography Open Database

Information card for entry 7118890

Preview

Coordinates	7118890.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H19 N O2
Calculated formula	C18 H19 N O2
SMILES	O(c1c(C2N(c3c(C2)cccc3)C(=O)C)cc(cc1)C)C
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	9.5809 ± 0.0004 Å
b	13.6588 ± 0.0006 Å
c	22.8484 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2990 ± 0.2 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0537
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.1269
Weighted residual factors for all reflections included in the refinement	0.1351
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.	7118890.cif
178151	2016-03-12	cif/ Adding structures of 7118890, 7118891, 7118892 via cif-deposit CGI script.	7118890.cif