Crystallography Open Database

Information card for entry 1545276

Preview

Coordinates	1545276.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H19 N O6 S2
Calculated formula	C22 H19 N O6 S2
SMILES	c12ccccc1C(=O)OC2(C)CN(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
Title of publication	Access to Aminated Saturated Oxygen Heterocycles via Copper-Catalyzed Aminooxygenation of Alkenes.
Authors of publication	Xie, Jian; Wang, Yue-Wei; Qi, Lian-Wen; Zhang, Bo
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	5
Pages of publication	1148 - 1151
a	8.5085 ± 0.0009 Å
b	10.5638 ± 0.0012 Å
c	23.179 ± 0.003 Å
α	90°
β	92.665 ± 0.002°
γ	90°
Cell volume	2081.1 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0469
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0952
Weighted residual factors for all reflections included in the refinement	0.1012
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
193634 (current)	2017-03-04	cif/ Updating files of 1545276 Original log message: Adding full bibliography for 1545276.cif.	1545276.cif
192205	2017-02-17	cif/ Adding structures of 1545276 via cif-deposit CGI script.	1545276.cif