Crystallography Open Database

Information card for entry 1552486

Preview

Coordinates	1552486.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H15 Cl2 N3 O3
Calculated formula	C21 H15 Cl2 N3 O3
SMILES	Clc1c(Cl)c(Oc2c(cncc2)C(=O)Nc2c(cccc2)C2=NCCO2)ccc1
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	7.2225 ± 0.0005 Å
b	9.7431 ± 0.0007 Å
c	13.8099 ± 0.0007 Å
α	72.442 ± 0.005°
β	88.586 ± 0.005°
γ	80.117 ± 0.006°
Cell volume	912.39 ± 0.11 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0486
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.0935
Weighted residual factors for all reflections included in the refinement	0.1014
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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.	1552486.cif
219590	2019-10-28	cif/ Adding structures of 1552486 via cif-deposit CGI script.	1552486.cif