Crystallography Open Database

Information card for entry 1562120

Preview

Coordinates	1562120.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H18 B N3 O4
Calculated formula	C20 H18 B N3 O4
SMILES	O1C(=O)C[N]2(CC(=O)O[B]12c1nn(c2ccccc2)c(c2ccccc2)c1)C
Title of publication	Acrylic boronate: a multifunctional C3 building block for catalytic synthesis of rare organoborons and chemoselective heterobifunctional ligations.
Authors of publication	Lin, Shengjia; Wang, Lucia; Sharma, Abhishek
Journal of publication	Chemical science
Year of publication	2021
Journal volume	12
Journal issue	22
Pages of publication	7924 - 7929
a	17.1144 ± 0.0019 Å
b	9.3148 ± 0.0009 Å
c	12.0484 ± 0.0017 Å
α	90°
β	94.91 ± 0.011°
γ	90°
Cell volume	1913.7 ± 0.4 Å³
Cell temperature	292.9 ± 0.5 K
Ambient diffraction temperature	292.9 ± 0.5 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1838
Residual factor for significantly intense reflections	0.0929
Weighted residual factors for significantly intense reflections	0.232
Weighted residual factors for all reflections included in the refinement	0.2818
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
268618 (current)	2021-09-06	cif/ Updating files of 1562119, 1562120 Original log message: Adding full bibliography for 1562119--1562120.cif.	1562120.cif
264563	2021-04-27	cif/ Adding structures of 1562119, 1562120 via cif-deposit CGI script.	1562120.cif