Crystallography Open Database

Information card for entry 1565422

Preview

Coordinates	1565422.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H34 B10 Cl3 D N2 O3 S
Calculated formula	C23 H34 B10 Cl3 D N2 O3 S
SMILES	S(=O)(=O)(N1CCC(C(=O)C[B]2345[C]678(c9ncccc9)[C]9%10%11(C)[BH]%1247[BH]472[BH]29%12[BH]9%124[BH]4%13%14[BH]36([BH]8%104[BH]%112%12%14)[BH]579%13)CC1)c1ccc(cc1)C.ClC(Cl)(Cl)[2H]
Title of publication	Metal-catalyzed B–H acylmethylation of pyridylcarboranes: access to carborane-fused indoliziniums and quinoliziniums
Authors of publication	Cao, Hou-Ji; Wei, Xing; Sun, Fangxiang; Zhang, Xiaolei; Lu, Changsheng; Yan, Hong
Journal of publication	Chemical Science
Year of publication	2021
a	10.54 ± 0.0011 Å
b	12.1568 ± 0.0014 Å
c	14.1284 ± 0.0014 Å
α	71.811 ± 0.003°
β	76.438 ± 0.003°
γ	65.487 ± 0.003°
Cell volume	1553.3 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	8
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0607
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.0996
Weighted residual factors for all reflections included in the refinement	0.1089
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
270917 (current)	2021-11-30	cif/ Adding structures of 1565422, 1565423, 1565424, 1565425, 1565426, 1565427, 1565428, 1565429 via cif-deposit CGI script.	1565422.cif