Crystallography Open Database

Information card for entry 7157805

Preview

Coordinates	7157805.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H27 N O3
Calculated formula	C31 H27 N O3
SMILES	O(CC)c1ccc(C2=C(C(N(O2)Cc2ccccc2)c2ccccc2)C(=O)c2ccccc2)cc1
Title of publication	Sc(OTf)<sub>3</sub>-catalyzed [3 + 2]-cycloaddition of nitrones with ynones.
Authors of publication	He, Chun-Ting; Han, Xiao-Li; Zhang, Yan-Xue; Du, Zhen-Ting; Si, Chang-Mei; Wei, Bang-Guo
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	2
Pages of publication	457 - 466
a	12.3306 ± 0.0006 Å
b	9.6662 ± 0.0006 Å
c	21.3703 ± 0.0012 Å
α	90°
β	91.206 ± 0.002°
γ	90°
Cell volume	2546.6 ± 0.2 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	4
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	0.0641
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.0996
Weighted residual factors for all reflections included in the refinement	0.1138
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
261763 (current)	2021-02-05	cif/ Updating files of 7157805 Original log message: Adding full bibliography for 7157805.cif.	7157805.cif
259807	2020-12-11	cif/ Adding structures of 7157805 via cif-deposit CGI script.	7157805.cif