Crystallography Open Database

Information card for entry 4132127

Preview

Coordinates	4132127.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H13 B10 I O
Calculated formula	C9 H13 B10 I O
SMILES	I[B]1234[BH]567[CH]89%10[C]%11%12%13%14C(=O)c%15ccccc%15[B]%15%16%17%14[BH]%14%10%12[BH]169[BH]2%16%14[BH]14%17[BH]2%13%15[BH]58%11[BH]3712
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	9.1291 ± 0.0005 Å
b	7.3414 ± 0.0004 Å
c	11.9192 ± 0.0005 Å
α	90°
β	106.522 ± 0.002°
γ	90°
Cell volume	765.85 ± 0.07 Å³
Cell temperature	301 ± 2 K
Ambient diffraction temperature	300.67 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0616
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.1121
Weighted residual factors for all reflections included in the refinement	0.1236
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
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.	4132127.cif