Crystallography Open Database

Information card for entry 1550773

Preview

Coordinates	1550773.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H22 B N O5
Calculated formula	C14 H22 B N O5
SMILES	C(=O)(CCC1CCCCC1)[B]12[N](C)(CC(=O)O1)CC(=O)O2
Title of publication	A Modular and Concise Approach to MIDA Acylboronates via Chemoselective Oxidation of Unsymmetrical Geminal Diborylalkanes: Unlocking Access to a Novel Class of Acylborons
Authors of publication	Lin, Shengjia; Wang, Lucia; Aminoleslami, Negin; Lao, Yanting; Yagel, Chelsea; Sharma, Abhishek
Journal of publication	Chemical Science
Year of publication	2019
a	24.309 ± 0.0011 Å
b	6.3645 ± 0.0002 Å
c	31.2582 ± 0.0014 Å
α	90°
β	110.597 ± 0.005°
γ	90°
Cell volume	4527 ± 0.4 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.0909
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.1042
Weighted residual factors for all reflections included in the refinement	0.1203
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
214277 (current)	2019-03-22	cif/ Adding structures of 1550773, 1550774, 1550775 via cif-deposit CGI script.	1550773.cif