Crystallography Open Database

Information card for entry 7154591

Preview

Structure parameters

Formula	C18 H15 N O
Calculated formula	C18 H15 N O
SMILES	c1(=O)c(c(c2cccc3CCn1c23)C)c1ccccc1
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	7.6266 ± 0.0008 Å
b	18.5193 ± 0.0018 Å
c	10.0793 ± 0.001 Å
α	90°
β	108.801 ± 0.005°
γ	90°
Cell volume	1347.6 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.054
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.1216
Weighted residual factors for all reflections included in the refinement	0.1389
Goodness-of-fit parameter for all reflections included in the refinement	0.882
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7154591.cif
155230	2015-09-08	cif/ Updating files of 7154591, 7154592 Original log message: Adding full bibliography for 7154591--7154592.cif.	7154591.cif
152028	2015-07-14	cif/ Adding structures of 7154591, 7154592 via cif-deposit CGI script.	7154591.cif