Crystallography Open Database

Information card for entry 1512048

1512047 << 1512048 >> 1512049

Preview

Coordinates	1512048.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H24 Cl N O2 S
Calculated formula	C28 H24 Cl N O2 S
SMILES	C1[C@H](c2ccccc2[C@@H](c2ccc(cc2)Cl)N1S(=O)(=O)c1ccc(cc1)C)c1ccccc1.C1[C@@H](c2ccccc2[C@H](c2ccc(cc2)Cl)N1S(=O)(=O)c1ccc(cc1)C)c1ccccc1
Title of publication	A Novel Lewis Acid Catalyzed [3 + 3]-Annulation Strategy for the Syntheses of Tetrahydro-β-Carbolines and Tetrahydroisoquinolines.
Authors of publication	Wang, Shaoyin; Chai, Zhuo; Zhou, Shuangliu; Wang, Shaowu; Zhu, Xiancui; Wei, Yun
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	11
Pages of publication	2628 - 2631
a	10.1751 ± 0.0009 Å
b	10.5681 ± 0.0009 Å
c	12.5199 ± 0.0011 Å
α	67.493 ± 0.001°
β	75.227 ± 0.001°
γ	75.326 ± 0.001°
Cell volume	1184.22 ± 0.18 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	0.0636
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.1065
Weighted residual factors for all reflections included in the refinement	0.1177
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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.	1512048.cif
87191	2013-07-14	cif/ Adding structures of 1512045, 1512046, 1512047, 1512048, 1512049 via cif-deposit CGI script.	1512048.cif