Crystallography Open Database

Information card for entry 1540608

Preview

Coordinates	1540608.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H37 Br Cl N3 O6 S2
Calculated formula	C32 H37 Br Cl N3 O6 S2
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	9.9554 ± 0.0003 Å
b	13.0776 ± 0.0004 Å
c	14.9103 ± 0.0004 Å
α	75.045 ± 0.001°
β	78.893 ± 0.001°
γ	69.659 ± 0.001°
Cell volume	1747.12 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0409
Residual factor for significantly intense reflections	0.0404
Weighted residual factors for significantly intense reflections	0.1053
Weighted residual factors for all reflections included in the refinement	0.1058
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
170758 (current)	2015-12-06	cif/ Adding structures of 1540608 via cif-deposit CGI script.	1540608.cif