Crystallography Open Database

Information card for entry 7154592

Preview

Coordinates	7154592.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H17 N O3
Calculated formula	C16 H17 N O3
SMILES	COC(=O)c1c(=O)n2CCc3c2c(ccc3)c1CCC
Title of publication	Ruthenium-catalyzed cyclization of N-carbamoyl indolines with alkynes: an efficient route to pyrroloquinolinones.
Authors of publication	Manoharan, Ramasamy; Jeganmohan, Masilamani
Journal of publication	Organic & biomolecular chemistry
Year of publication	2015
Journal volume	13
Journal issue	35
Pages of publication	9276 - 9284
a	8.1792 ± 0.0003 Å
b	8.2361 ± 0.0003 Å
c	11.9209 ± 0.0004 Å
α	91.062 ± 0.002°
β	95.422 ± 0.002°
γ	119.402 ± 0.002°
Cell volume	694.53 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0551
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.1168
Weighted residual factors for all reflections included in the refinement	0.1311
Goodness-of-fit parameter for all reflections included in the refinement	0.639
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
155230 (current)	2015-09-08	cif/ Updating files of 7154591, 7154592 Original log message: Adding full bibliography for 7154591--7154592.cif.	7154592.cif
152028	2015-07-14	cif/ Adding structures of 7154591, 7154592 via cif-deposit CGI script.	7154592.cif