Crystallography Open Database

Information card for entry 4132125

Preview

Coordinates	4132125.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H14 B10 O
Calculated formula	C9 H14 B10 O
SMILES	O=C1[C]2345[CH]678[BH]9%102[BH]2%113[B]3%124(c4c1cccc4)[BH]156[BH]45%12[BH]6%113[BH]3%102[BH]279[BH]814[BH]5632
Title of publication	Enantioselective Synthesis of Chiral-at-Cage o-Carboranes via Pd-Catalyzed Asymmetric B-H Substitution.
Authors of publication	Cheng, Ruofei; Li, Bowen; Wu, Jie; Zhang, Jie; Qiu, Zaozao; Tang, Wenjun; You, Shu-Li; Tang, Yong; Xie, Zuowei
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	13
Pages of publication	4508 - 4511
a	10.7015 ± 0.0003 Å
b	22.7815 ± 0.0005 Å
c	11.3703 ± 0.0003 Å
α	90°
β	102.692 ± 0.001°
γ	90°
Cell volume	2704.3 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1112
Residual factor for significantly intense reflections	0.0846
Weighted residual factors for significantly intense reflections	0.2008
Weighted residual factors for all reflections included in the refinement	0.2223
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
242171 (current)	2019-11-26	cif/ Adding structures of 4132125, 4132126, 4132127 via cif-deposit CGI script.	4132125.cif