Crystallography Open Database

Information card for entry 1506026

Preview

Coordinates	1506026.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H19 Cl N2 S
Calculated formula	C17 H19 Cl N2 S
SMILES	[Cl-].S1C(N)=[NH+][C@@H](C[C@@H]1c1ccc(cc1)C)c1ccccc1.[Cl-].S1C(N)=[NH+][C@H](C[C@H]1c1ccc(cc1)C)c1ccccc1
Title of publication	Two novel diastereoselective three-component reactions of alkenes or 3,4-dihydro-(2H)-pyran with urea/thiourea-aldehyde mixtures: [4 + 2] cycloaddition vs Biginelli-type reaction.
Authors of publication	Zhu, Yulin; Huang, Shenlin; Wan, Jieping; Yan, Lei; Pan, Yuanjiang; Wu, Anxin
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	12
Pages of publication	2599 - 2602
a	9.0868 ± 0.0016 Å
b	9.7252 ± 0.0018 Å
c	9.844 ± 0.0017 Å
α	90°
β	107.272 ± 0.013°
γ	90°
Cell volume	830.7 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.0324
Residual factor for significantly intense reflections	0.028
Weighted residual factors for significantly intense reflections	0.0669
Weighted residual factors for all reflections included in the refinement	0.0682
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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.	1506026.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506026.cif
47935	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506026 via cif-deposit CGI script.	1506026.cif