Crystallography Open Database

Information card for entry 1570697

Preview

Coordinates	1570697.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H24 B N O2
Calculated formula	C22 H24 B N O2
SMILES	O1C(C)(C)C(OB1/C(=C/c1cccc(c1)CC#N)c1ccccc1)(C)C
Title of publication	Ligand-controlled regiodivergent Ni-catalyzed <i>trans</i>-hydroboration/carboboration of internal alkynes with B<sub>2</sub>pin<sub>2</sub>.
Authors of publication	Chen, Zunsheng; Nie, Biao; Li, Xiaoning; Liu, Teng; Li, Chunsheng; Huang, Jiuzhong
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	6
Pages of publication	2236 - 2242
a	9.6547 ± 0.001 Å
b	10.2621 ± 0.0013 Å
c	10.6861 ± 0.0015 Å
α	102.169 ± 0.011°
β	105.217 ± 0.01°
γ	103.684 ± 0.01°
Cell volume	949.7 ± 0.2 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0626
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.1141
Weighted residual factors for all reflections included in the refinement	0.1232
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation probe	x-ray
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
290125 (current)	2024-03-04	cif/ Updating files of 1570693, 1570694, 1570695, 1570696, 1570697 Original log message: Adding full bibliography for 1570693--1570697.cif.	1570697.cif
288682	2024-01-05	cif/ Adding structures of 1570693, 1570694, 1570695, 1570696, 1570697 via cif-deposit CGI script.	1570697.cif