Crystallography Open Database

Information card for entry 7124816

Preview

Coordinates	7124816.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	6-Methoxuquinoline N-Oxide Dihydrate
Formula	C10 H13 N O4
Calculated formula	C10 H13 N O4
Title of publication	Mechanistic insights into the potassium tert-butoxide-mediated synthesis of N-heterobiaryls.
Authors of publication	Stephens, David E.; Lakey-Beitia, Johant; Burch, Jessica E.; Arman, Hadi D.; Larionov, Oleg V.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	64
Pages of publication	9945 - 9948
a	4.8503 ± 0.0012 Å
b	17.114 ± 0.004 Å
c	6.4411 ± 0.0015 Å
α	90°
β	105.911 ± 0.004°
γ	90°
Cell volume	514.2 ± 0.2 Å³
Cell temperature	98 K
Ambient diffraction temperature	98 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0354
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0898
Weighted residual factors for all reflections included in the refinement	0.0902
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
234256 (current)	2019-11-23	cif/ Adding structures of 7124813, 7124814, 7124815, 7124816, 7124817, 7124818, 7124819, 7124820 via cif-deposit CGI script.	7124816.cif