Crystallography Open Database

Information card for entry 7240345

Preview

Coordinates	7240345.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Chloroquinolin
Chemical name	3-((7-chloroquinolin-4-yl)oxy)propan-1-ol
Formula	C12 H12 Cl N O2
Calculated formula	C12 H12 Cl N O2
Title of publication	Substituent Effects in the Crystallization Mechanisms of 7-chloro-4-substituted-Quinolines
Authors of publication	Pereira Copetti, João Pedro; Salbego, Paulo Roberto dos Santos; Orlando, Tainára; Rosa, Jéssica Maria Luis; Fiss, Gabriela Fehn; Gomes de Oliveira, João Paulo; de Almeida Vasconcellos, Mário Luiz Araújo; Zanatta, Nilo; Bonacorso, Helio Gauze; Martins, Marcos A. P.
Journal of publication	CrystEngComm
Year of publication	2020
a	17.4385 ± 0.0006 Å
b	4.8748 ± 0.0002 Å
c	25.7168 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2186.16 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0292
Residual factor for significantly intense reflections	0.0266
Weighted residual factors for significantly intense reflections	0.0682
Weighted residual factors for all reflections included in the refinement	0.0696
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
250963 (current)	2020-04-21	cif/ Adding structures of 7240345, 7240346, 7240347 via cif-deposit CGI script.	7240345.cif