Crystallography Open Database

Information card for entry 7245399

Preview

Coordinates	7245399.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H19 N3 O9 S
Calculated formula	C23 H19 N3 O9 S
SMILES	S(=O)(=O)(N1O[C@H](c2ccccc2)C[C@@H]1COC(=O)c1ccc(N(=O)=O)cc1)c1ccc(N(=O)=O)cc1.S(=O)(=O)(N1O[C@@H](c2ccccc2)C[C@H]1COC(=O)c1ccc(N(=O)=O)cc1)c1ccc(N(=O)=O)cc1
Title of publication	Stereoselective synthesis of the isoxazolidine ring via manganese(iii)-catalysed aminoperoxidation of unactivated alkenes using molecular oxygen in air under ambient conditions
Authors of publication	Yamamoto, Daisuke; Hirano, Issei; Narushima, Yuki; Soga, Masayuki; Ansai, Hiromasa; Makino, Kazuishi
Journal of publication	Green Chemistry
Year of publication	2022
Journal volume	24
Journal issue	18
Pages of publication	7162 - 7170
a	7.23789 ± 0.00013 Å
b	12.2345 ± 0.0002 Å
c	13.6811 ± 0.0003 Å
α	72.142 ± 0.005°
β	82.584 ± 0.006°
γ	80.322 ± 0.006°
Cell volume	1132.82 ± 0.05 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0462
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.0929
Weighted residual factors for all reflections included in the refinement	0.0963
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
278427 (current)	2022-10-07	cif/ Updating files of 7245399, 7245400, 7245401 Original log message: Adding full bibliography for 7245399--7245401.cif.	7245399.cif
277521	2022-09-01	cif/ Adding structures of 7245399, 7245400, 7245401 via cif-deposit CGI script.	7245399.cif