Crystallography Open Database

Information card for entry 7157981

Preview

Coordinates	7157981.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H20 N O3 S
Calculated formula	C25 H20 N O3 S
SMILES	S(=O)(=O)(N1[C@@H]2[C@H]([C@H](c3ccccc13)C)[C@H]1c3c(cccc3)[C@@H]2O1)c1ccc(cc1)C
Title of publication	Copper(I)-catalyzed [4 + 2] cycloaddition of aza-<i>ortho</i>-quinone methides with bicyclic alkenes.
Authors of publication	Lei, Lu; Liang, Yu-Feng; Liang, Cui; Qin, Jiang-Ke; Pan, Cheng-Xue; Su, Gui-Fa; Mo, Dong-Liang
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	15
Pages of publication	3379 - 3383
a	19.956 ± 0.003 Å
b	8.6435 ± 0.0012 Å
c	24.548 ± 0.003 Å
α	90°
β	93.934 ± 0.002°
γ	90°
Cell volume	4224.3 ± 1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.083
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for significantly intense reflections	0.1938
Weighted residual factors for all reflections included in the refinement	0.2374
Goodness-of-fit parameter for all reflections included in the refinement	0.906
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	7157981.cif
264958	2021-05-05	cif/ Updating files of 7157980, 7157981 Original log message: Adding full bibliography for 7157980--7157981.cif.	7157981.cif
263199	2021-03-20	cif/ Adding structures of 7157980, 7157981 via cif-deposit CGI script.	7157981.cif