Crystallography Open Database

Information card for entry 7157719

Preview

Coordinates	7157719.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 N2 O3
Calculated formula	C18 H18 N2 O3
SMILES	O=C(NOC)C(ON=C1c2c(cccc2)c2ccccc12)(C)C
Title of publication	Synthesis of α-aminooxy amides through [3 + 3] cycloaddition and Sc(OTf)<sub>3</sub>-catalyzed double C-N bond cleavage in a one-pot reaction.
Authors of publication	Luo, Yan; Chen, Chun-Hua; Zhu, Fan; Mo, Dong-Liang
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	40
Pages of publication	8209 - 8218
a	15.014 ± 0.002 Å
b	10.0228 ± 0.0011 Å
c	21.573 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	3246.4 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.2084
Residual factor for significantly intense reflections	0.0871
Weighted residual factors for significantly intense reflections	0.2286
Weighted residual factors for all reflections included in the refinement	0.3103
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
298328 (current)	2025-03-07	cif/7: Fixing Z values and formulae	7157719.cif
258965	2020-11-06	cif/ Updating files of 7157719, 7157720 Original log message: Adding full bibliography for 7157719--7157720.cif.	7157719.cif
256804	2020-09-27	cif/ Adding structures of 7157719, 7157720 via cif-deposit CGI script.	7157719.cif