Crystallography Open Database

Information card for entry 1540606

Preview

Coordinates	1540606.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H17 N O3 S2
Calculated formula	C12 H17 N O3 S2
SMILES	S(=O)(/N=C(C(=O)OCC)/c1sccc1)C(C)(C)C
Title of publication	Diastereoselective Synthesis of α-Quaternary Aziridine-2-carboxylates via Aza-Corey-Chaykovsky Aziridination of N-tert-Butanesulfinyl Ketimino Esters.
Authors of publication	Marsini, Maurice A.; Reeves, Jonathan T.; Desrosiers, Jean-Nicolas; Herbage, Melissa A.; Savoie, Jolaine; Li, Zhibin; Fandrick, Keith R.; Sader, C. Avery; McKibben, Bryan; Gao, Donghong A.; Cui, Jianwen; Gonnella, Nina C.; Lee, Heewon; Wei, Xudong; Roschangar, Frank; Lu, Bruce Z.; Senanayake, Chris H.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	22
Pages of publication	5614 - 5617
a	8.7469 ± 0.0002 Å
b	13.4624 ± 0.0003 Å
c	24.6866 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2906.95 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0237
Residual factor for significantly intense reflections	0.0231
Weighted residual factors for significantly intense reflections	0.0606
Weighted residual factors for all reflections included in the refinement	0.061
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
214153 (current)	2019-03-18	cif/1 Fixing Z values and formulae	1540606.cif
170756	2015-12-06	cif/ Adding structures of 1540606 via cif-deposit CGI script.	1540606.cif