Crystallography Open Database

Information card for entry 1547264

Preview

Coordinates	1547264.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H29 B10 N O4
Calculated formula	C18 H29 B10 N O4
SMILES	[B]1234([BH]567[BH]891[BH]1%105[BH]5%118[BH]8%12%13[BH]%1415[BH]17%10[BH]526[BH]8%141[CH]3%125[C]49%11%13c1ccccn1)OC(=O)C12CCC(CC2)(C(=O)OC)CC1
Title of publication	Pyridyl-Directed Cp*Rh(III)-Catalyzed B(3)-H Acyloxylation of o-Carborane.
Authors of publication	Li, Chun-Xiao; Zhang, Hao-Yun; Wong, Tsz-Yung; Cao, Hou-Ji; Yan, Hong; Lu, Chang-Sheng
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	19
Pages of publication	5178 - 5181
a	10.435 ± 0.005 Å
b	10.813 ± 0.005 Å
c	21.42 ± 0.009 Å
α	84.083 ± 0.007°
β	81.585 ± 0.007°
γ	75.119 ± 0.007°
Cell volume	2305.3 ± 1.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.1198
Residual factor for significantly intense reflections	0.09
Weighted residual factors for significantly intense reflections	0.2534
Weighted residual factors for all reflections included in the refinement	0.2982
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
202787 (current)	2017-11-07	cif/ Updating files of 1547262, 1547263, 1547264 Original log message: Adding full bibliography for 1547262--1547264.cif.	1547264.cif
201091	2017-09-21	cif/ Adding structures of 1547262, 1547263, 1547264 via cif-deposit CGI script.	1547264.cif