Crystallography Open Database

Information card for entry 1545097

Preview

Coordinates	1545097.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H24 N2 O6 S2
Calculated formula	C26 H24 N2 O6 S2
SMILES	S(=O)(=O)(N([C@H]1N2S(=O)(=O)c3ccccc3[C@@]2(C1=C)C(=O)OCC)c1ccccc1)c1ccc(cc1)C
Title of publication	Enantioselective [2 + 2] cycloaddition of N-allenamides with cyclic N-sulfonylketimines: access to polysubstituted azetidines bearing quaternary stereocenters
Authors of publication	Liu, Ren-Rong; Hu, Jiang-Ping; Hong, Jian-Jun; Lu, Chuan-Jun; Gao, Jian-Rong; Jia, Yi-Xia
Journal of publication	Chem. Sci.
Year of publication	2017
Journal volume	8
Journal issue	4
Pages of publication	2811
a	8.7715 ± 0.0004 Å
b	15.9157 ± 0.0008 Å
c	36.3389 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	5073.1 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0542
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.0976
Weighted residual factors for all reflections included in the refinement	0.1043
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
195000 (current)	2017-04-05	cif/ Updating files of 1545097 Original log message: Adding full bibliography for 1545097.cif.	1545097.cif
190764	2017-01-20	cif/ Adding structures of 1545097 via cif-deposit CGI script.	1545097.cif