Crystallography Open Database

Information card for entry 1555119

Preview

Coordinates	1555119.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H15 F N2 O4 S
Calculated formula	C12 H15 F N2 O4 S
SMILES	[C@H]1(CCCC[C@H]1NS(=O)(=O)c1ccc(cc1)N(=O)=O)F.[C@@H]1(CCCC[C@@H]1NS(=O)(=O)c1ccc(cc1)N(=O)=O)F
Title of publication	Generation and Ring Opening of Aziridines in Telescoped Continuous Flow Processes.
Authors of publication	Hsueh, Nathanael; Clarkson, Guy J.; Shipman, Michael
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	14
Pages of publication	3632 - 3635
a	6.70613 ± 0.00009 Å
b	8.92562 ± 0.00011 Å
c	21.9646 ± 0.0003 Å
α	90°
β	91.7362 ± 0.0013°
γ	90°
Cell volume	1314.12 ± 0.03 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0417
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.1091
Weighted residual factors for all reflections included in the refinement	0.1104
Goodness-of-fit parameter for all reflections included in the refinement	1.112
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
238331 (current)	2019-11-24	cif/ Adding structures of 1555119 via cif-deposit CGI script.	1555119.cif