Crystallography Open Database

Information card for entry 1512362

Preview

Coordinates	1512362.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H30 N4 O4 S
Calculated formula	C31 H27 N4 O4 S
SMILES	O=C1CCN2N1C(=S)N(C(OC(C)(C)C)=O)[C@]1([C@@H]2c2ccccc2)C(=O)N(c2c1cccc2)Cc1ccccc1.O=C1CCN2N1C(=S)N(C(OC(C)(C)C)=O)[C@@]1([C@H]2c2ccccc2)C(=O)N(c2c1cccc2)Cc1ccccc1
Title of publication	Base-Catalyzed Diastereoselective [3 + 3] Annulation of 3-Isothiocyanatooxindoles and Azomethine Imines.
Authors of publication	Zhu, Gongming; Sun, Wangsheng; Wu, Chongyang; Li, Guofeng; Hong, Liang; Wang, Rui
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	19
Pages of publication	4988 - 4991
a	11.246 ± 0.002 Å
b	11.452 ± 0.002 Å
c	12.825 ± 0.004 Å
α	98.268 ± 0.003°
β	97.479 ± 0.003°
γ	117.011 ± 0.002°
Cell volume	1420 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.087
Residual factor for significantly intense reflections	0.0574
Weighted residual factors for significantly intense reflections	0.1621
Weighted residual factors for all reflections included in the refinement	0.1925
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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.	1512362.cif
89136	2013-10-09	cif/ Adding structures of 1512362 via cif-deposit CGI script.	1512362.cif