Crystallography Open Database

Information card for entry 4513933

Preview

Coordinates	4513933.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H24 Cl3 N3 O7 S
Calculated formula	C28 H24 Cl3 N3 O7 S
SMILES	c12c(cccc1cc1Cn3c(=O)c4COC(=O)[C@@](c4cc3c1n2=O)(CC)O)NS(=O)(=O)c1ccc(C)cc1.C(Cl)(Cl)Cl
Title of publication	Chelation-Assisted Rhodium-Catalyzed Direct Amidation with Amidobenziodoxolones: C(sp2)‒H, C(sp3)‒H, and Late-Stage Functionalizations
Authors of publication	Hu, Xu-Hong; Yang, Xiao-Fei; Loh, Teck-Peng
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	9
Pages of publication	5930
a	9.8739 ± 0.001 Å
b	10.6233 ± 0.0011 Å
c	13.8412 ± 0.0013 Å
α	86.937 ± 0.003°
β	77.911 ± 0.003°
γ	89.004 ± 0.003°
Cell volume	1417.6 ± 0.2 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.1217
Residual factor for significantly intense reflections	0.071
Weighted residual factors for significantly intense reflections	0.1508
Weighted residual factors for all reflections included in the refinement	0.1851
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
186247 (current)	2016-09-07	cif/ Updating files of 4513932, 4513933 Original log message: Adding full bibliography for 4513932--4513933.cif.	4513933.cif
185709	2016-08-10	cif/ Adding structures of 4513933 via cif-deposit CGI script.	4513933.cif