Crystallography Open Database

Information card for entry 4127706

Preview

Coordinates	4127706.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H21 B10 N O2
Calculated formula	C11 H21 B10 N O2
SMILES	NC(=O)c1c(cc(OC)cc1)[B]1234[CH]567[C]89%10(C)[BH]%1115[BH]159[BH]93%11[BH]3%114[BH]426[BH]278[BH]634[BH]%1012[BH]59%116
Title of publication	Catalytic Cascade Dehydrogenative Cross-Coupling of BH/CH and BH/NH: One-Pot Process to Carborano-Isoquinolinone.
Authors of publication	Au, Yik Ki; Lyu, Hairong; Quan, Yangjian; Xie, Zuowei
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	32
Pages of publication	12855 - 12862
a	7.1661 ± 0.0003 Å
b	15.9648 ± 0.0007 Å
c	15.0918 ± 0.0007 Å
α	90°
β	98.9674 ± 0.0013°
γ	90°
Cell volume	1705.48 ± 0.13 Å³
Cell temperature	302 ± 2 K
Ambient diffraction temperature	302 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0589
Residual factor for significantly intense reflections	0.0512
Weighted residual factors for significantly intense reflections	0.1484
Weighted residual factors for all reflections included in the refinement	0.1551
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
220900 (current)	2019-11-02	cif/ Adding structures of 4127706 via cif-deposit CGI script.	4127706.cif