Crystallography Open Database

Information card for entry 1518617

Preview

Coordinates	1518617.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H36 Cl2 N4 O8 S2
Calculated formula	C37 H36 Cl2 N4 O8 S2
SMILES	ClCCl.S(=O)(=O)(N1[C@H]2Nc3ccccc3[C@@]2([C@@]23[C@@H](N(S(=O)(=O)c4ccccc4)[C@@H](C2)C(=O)OC)Nc2c3cccc2)C[C@H]1C(=O)OC)c1ccccc1
Title of publication	Copper-Mediated Dimerization to Access 3a,3a'-Bispyrrolidinoindoline: Diastereoselective Synthesis of (+)-WIN 64821 and (-)-Ditryptophenaline.
Authors of publication	Liang, Kangjiang; Deng, Xu; Tong, Xiaogang; Li, Dashan; Ding, Ming; Zhou, Ankun; Xia, Chengfeng
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	2
Pages of publication	206 - 209
a	12.9116 ± 0.0006 Å
b	15.1292 ± 0.0007 Å
c	18.7417 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	3661 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0411
Residual factor for significantly intense reflections	0.0339
Weighted residual factors for significantly intense reflections	0.0918
Weighted residual factors for all reflections included in the refinement	0.0969
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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.	1518617.cif
130400	2015-02-04	cif/ Adding structures of 1518617 via cif-deposit CGI script.	1518617.cif