Crystallography Open Database

Information card for entry 1513317

Preview

Coordinates	1513317.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17.5 H12.5 N0.5
Calculated formula	C17.5 H12.5 N0.5
SMILES	n1(c2ccccc2c2c(c3ccccc3c2c1c1ccccc1)c1ccccc1)c1ccc(cc1)C
Title of publication	Efficient Synthesis of 5H-Cyclopenta[c]quinoline Derivatives via Palladium-Catalyzed Domino Reactions of o-Alkynylhalobenzene with Amine
Authors of publication	Luo, Yong; Pan, Xiaolin; Wu, Jie
Journal of publication	Organic Letters
Year of publication	2011
Journal volume	13
Journal issue	5
Pages of publication	1150 - 1153
a	8.821 ± 0.003 Å
b	11.131 ± 0.004 Å
c	13.131 ± 0.004 Å
α	92.575 ± 0.004°
β	99.847 ± 0.004°
γ	95.085 ± 0.004°
Cell volume	1262.9 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0902
Residual factor for significantly intense reflections	0.0746
Weighted residual factors for significantly intense reflections	0.2025
Weighted residual factors for all reflections included in the refinement	0.2227
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	1501981
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
210334 (current)	2018-09-02	cif/1/ Updating bibliography in entry 1501981, 1513317. Marking entry 1513317 as a duplicate of entry 1501981.	1513317.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1513317.cif
99234	2014-01-30	cif/ Adding structures of 1513317 via cif-deposit CGI script.	1513317.cif