Crystallography Open Database

Information card for entry 1512084

1512083 << 1512084 >> 1512085

Preview

Coordinates	1512084.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H34 N2 O2 S
Calculated formula	C39 H34 N2 O2 S
SMILES	S(=O)(=O)(/N=C\1N([C@]([C@H]1c1ccc(cc1)C)(c1ccccc1)C#Cc1ccc(cc1)C)Cc1ccccc1)c1ccc(cc1)C.S(=O)(=O)(/N=C\1N([C@@]([C@@H]1c1ccc(cc1)C)(c1ccccc1)C#Cc1ccc(cc1)C)Cc1ccccc1)c1ccc(cc1)C
Title of publication	Parallel Copper Catalysis: Diastereoselective Synthesis of Polyfunctionalized Azetidin-2-imines.
Authors of publication	Xing, Yanpeng; Zhao, Hongyang; Shang, Qiongyi; Wang, Jing; Lu, Ping; Wang, Yanguang
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	11
Pages of publication	2668 - 2671
a	13.2199 ± 0.0005 Å
b	11.4301 ± 0.0004 Å
c	21.0851 ± 0.0008 Å
α	90°
β	90.191 ± 0.004°
γ	90°
Cell volume	3186 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0715
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.0981
Weighted residual factors for all reflections included in the refinement	0.1135
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1512084.cif
87214	2013-07-14	cif/ Adding structures of 1512084 via cif-deposit CGI script.	1512084.cif