Crystallography Open Database

Information card for entry 1552483

Preview

Coordinates	1552483.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H19 N3 O3
Calculated formula	C18 H19 N3 O3
SMILES	O(c1ncccc1C(=O)Nc1ccccc1C1=NCCO1)C(C)C
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	25.1091 ± 0.0019 Å
b	7.6592 ± 0.0005 Å
c	17.011 ± 0.0012 Å
α	90°
β	103.07 ± 0.008°
γ	90°
Cell volume	3186.7 ± 0.4 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0487
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.0879
Weighted residual factors for all reflections included in the refinement	0.0945
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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.	1552483.cif
219587	2019-10-28	cif/ Adding structures of 1552483 via cif-deposit CGI script.	1552483.cif