Crystallography Open Database

Information card for entry 1517193

Preview

Coordinates	1517193.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H36 Cl N O6 S2
Calculated formula	C31 H36 Cl N O6 S2
SMILES	S1(=O)(=O)N2C(=C[C@H](c3ccc(Cl)cc3)C([C@@H]2CCOS(=O)(=O)C[C@]23C(=O)C[C@H](C2(C)C)CC3)(C)C)c2c1cccc2
Title of publication	β,γ-Regioselective Inverse-Electron-Demand Aza-Diels-Alder Reactions with α,β-Unsaturated Aldehydes via Dienamine Catalysis.
Authors of publication	Gu, Jing; Ma, Chao; Li, Qing-Zhu; Du, Wei; Chen, Ying-Chun
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	15
Pages of publication	3986 - 3989
a	34.7416 ± 0.0005 Å
b	11.7295 ± 0.0002 Å
c	7.4495 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	3035.68 ± 0.08 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	6
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0487
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1273
Weighted residual factors for all reflections included in the refinement	0.1293
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	1517193.cif
121346	2014-08-05	cif/ Updating files of 1517193 Original log message: Adding full bibliography for 1517193.cif.	1517193.cif
120633	2014-07-22	cif/ Adding structures of 1517193 via cif-deposit CGI script.	1517193.cif