Crystallography Open Database

Information card for entry 7155987

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Structure parameters

Chemical name	6-methyl 2-chloro-3-ethynylquinoline
Formula	C12 H8 Cl N
Calculated formula	C12 H8 Cl N
SMILES	Clc1nc2c(cc1C#C)cc(cc2)C
Title of publication	Na2S mediated synthesis of terminal alkynes from gem-dibromoalkenes
Authors of publication	Singh, Radhey M.; Nandini, Durgesh; Bharadwaj, Kishor Chandra; Gupta, Tanu; Singh, Raj Pal
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2017
a	7.06 ± 0.003 Å
b	11.3973 ± 0.0017 Å
c	13.353 ± 0.003 Å
α	70.012 ± 0.019°
β	84.34 ± 0.03°
γ	84.46 ± 0.02°
Cell volume	1002.5 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.2236
Residual factor for significantly intense reflections	0.0681
Weighted residual factors for significantly intense reflections	0.1016
Weighted residual factors for all reflections included in the refinement	0.1624
Goodness-of-fit parameter for all reflections included in the refinement	0.975
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
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.	7155987.cif
203213	2017-11-15	cif/ Adding structures of 7155987 via cif-deposit CGI script.	7155987.cif