Crystallography Open Database

Information card for entry 7712527

Preview

Coordinates	7712527.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H19 B10 Cl O2
Calculated formula	C10 H19 B10 Cl O2
SMILES	Clc1ccc([C@@H](O)[C@H](O)[C]2345[CH]678[BH]9%102[BH]2%113[BH]3%124[BH]456[BH]56%12[BH]%12%113[BH]3%102[BH]279[BH]845[BH]6%1232)cc1
Title of publication	Catalytic asymmetric synthesis of carboranylated diols bearing two adjacent stereocenters located at the α,β-position of <i>o</i>-carborane cage carbon.
Authors of publication	Duan, Hui-Xin; Li, Hao-Nan; Yang, Yong; Wu, Xiao-Jun; Wang, You-Qing
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2023
a	9.4579 ± 0.0004 Å
b	12.7488 ± 0.0005 Å
c	13.7855 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1662.21 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0527
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.1191
Weighted residual factors for all reflections included in the refinement	0.1265
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
281715 (current)	2023-03-08	cif/ Adding structures of 7712527 via cif-deposit CGI script.	7712527.cif