Crystallography Open Database

Information card for entry 1512085

1512084 << 1512085 >> 1512086

Preview

Coordinates	1512085.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H30 N2 O2 S
Calculated formula	C37 H30 N2 O2 S
SMILES	S(=O)(=O)(/N=C1/N2[C@@]([C@@H]1c1ccccc1)(c1ccccc1)C=C(c1ccccc1C2)c1ccccc1)c1ccc(cc1)C.S(=O)(=O)(/N=C1/N2[C@]([C@H]1c1ccccc1)(c1ccccc1)C=C(c1ccccc1C2)c1ccccc1)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	11.6466 ± 0.0009 Å
b	11.9984 ± 0.0009 Å
c	12.9367 ± 0.0012 Å
α	67.388 ± 0.008°
β	64.731 ± 0.008°
γ	85.073 ± 0.006°
Cell volume	1502.5 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.101
Residual factor for significantly intense reflections	0.0746
Weighted residual factors for significantly intense reflections	0.1879
Weighted residual factors for all reflections included in the refinement	0.2105
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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.	1512085.cif
87215	2013-07-14	cif/ Adding structures of 1512085 via cif-deposit CGI script.	1512085.cif