Crystallography Open Database

Information card for entry 7127416

Preview

Coordinates	7127416.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H25 N3 O6 S
Calculated formula	C22 H25 N3 O6 S
SMILES	S(=O)(=O)(Nc1cc2c(O[C@]34ON=C([C@@]24CC(=O)N3)C(C)(C)C)cc1)c1ccc(cc1)C.O
Title of publication	Enantioselective dearomative [3+2] annulation of 5-amino-isoxazoles with quinone monoimines.
Authors of publication	Liu, Hui; Yan, Yingkun; Zhang, Jiayan; Liu, Min; Cheng, Shaobing; Wang, Zhouyu; Zhang, Xiaomei
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	88
Pages of publication	13591 - 13594
a	11.6772 ± 0.0005 Å
b	6.3645 ± 0.0004 Å
c	15.4108 ± 0.0007 Å
α	90°
β	93.913 ± 0.004°
γ	90°
Cell volume	1142.65 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0461
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.1039
Weighted residual factors for all reflections included in the refinement	0.1097
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
282923 (current)	2023-04-29	cod/ (saulius@starta) Disambiguating structures from 10.1039/d0cc05807f.	7127416.cif
260632	2021-01-07	cif/ Updating files of 7127414, 7127415, 7127416, 7127417 Original log message: Adding full bibliography for 7127414--7127417.cif.	7127416.cif
258406	2020-10-15	cif/ Adding structures of 7127414, 7127415, 7127416, 7127417 via cif-deposit CGI script.	7127416.cif