Crystallography Open Database

Information card for entry 1550775

Preview

Coordinates	1550775.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H10 B N O6
Calculated formula	C7 H10 B N O6
SMILES	[B]12(OC(=O)C[N]2(CC(=O)O1)C)OC(=O)C
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	9.3307 ± 0.0003 Å
b	21.4147 ± 0.0008 Å
c	9.6557 ± 0.0004 Å
α	90°
β	109.438 ± 0.004°
γ	90°
Cell volume	1819.38 ± 0.13 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0502
Residual factor for significantly intense reflections	0.0437
Weighted residual factors for significantly intense reflections	0.1108
Weighted residual factors for all reflections included in the refinement	0.1168
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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.	1550775.cif