Crystallography Open Database

Information card for entry 1516104

Preview

Coordinates	1516104.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H28 Cl N O4 S
Calculated formula	C30 H28 Cl N O4 S
SMILES	S(=O)(=O)(N1C[C@@H]2C(=C(C1)C(=O)OCc1ccccc1)CC=C[C@H]2c1ccc(Cl)cc1)c1ccc(cc1)C.S(=O)(=O)(N1C[C@H]2C(=C(C1)C(=O)OCc1ccccc1)CC=C[C@@H]2c1ccc(Cl)cc1)c1ccc(cc1)C
Title of publication	Tertiary amine-triggered cascade S(N)2/cycloaddition: an efficient construction of complex azaheterocycles under mild conditions.
Authors of publication	Hu, Jian; Tian, Bing; Wu, Xinyan; Tong, Xiaofeng
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	19
Pages of publication	5074 - 5077
a	10.0293 ± 0.0006 Å
b	16.6704 ± 0.0009 Å
c	17.4029 ± 0.001 Å
α	70.567 ± 0.001°
β	76.603 ± 0.001°
γ	78.855 ± 0.001°
Cell volume	2647.7 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0667
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.1327
Weighted residual factors for all reflections included in the refinement	0.1476
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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.	1516104.cif
113742	2014-05-13	cif/ Adding structures of 1516104 via cif-deposit CGI script.	1516104.cif