Crystallography Open Database

Information card for entry 1552484

Preview

Coordinates	1552484.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H17 N3 O3
Calculated formula	C17 H17 N3 O3
SMILES	O=C(Nc1c(C2=NCCO2)cccc1)c1c(OCC)ccnc1
Title of publication	Late-Stage C-H Functionalization of Nicotinamides for the Expedient Discovery of Novel Antifungal Leads.
Authors of publication	Wang, Guotong; Cui, Pengcheng; Bai, Hongjin; Wei, Sanyue; Li, Shengkun
Journal of publication	Journal of agricultural and food chemistry
Year of publication	2019
Journal volume	67
Journal issue	43
Pages of publication	11901 - 11910
a	7.7965 ± 0.0009 Å
b	8.649 ± 0.0009 Å
c	10.9982 ± 0.0011 Å
α	88.093 ± 0.009°
β	83.682 ± 0.009°
γ	89.913 ± 0.009°
Cell volume	736.72 ± 0.14 Å³
Cell temperature	99.99 ± 0.1 K
Ambient diffraction temperature	99.99 ± 0.1 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	0.0441
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.0863
Weighted residual factors for all reflections included in the refinement	0.0906
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation probe	x-ray
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
223214 (current)	2019-11-04	cif/ Updating files of 1552483, 1552484, 1552485, 1552486 Original log message: Adding full bibliography for 1552483--1552486.cif.	1552484.cif
219588	2019-10-28	cif/ Adding structures of 1552484 via cif-deposit CGI script.	1552484.cif