Crystallography Open Database

Information card for entry 1512047

1512046 << 1512047 >> 1512048

Preview

Coordinates	1512047.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H25 N O2 S
Calculated formula	C28 H25 N O2 S
SMILES	C1[C@@H](c2c([C@H](c3ccccc3)N1S(=O)(=O)c1ccc(cc1)C)cccc2)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	10.096 ± 0.002 Å
b	11.421 ± 0.003 Å
c	20.313 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2342.2 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0357
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0827
Weighted residual factors for all reflections included in the refinement	0.0859
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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.	1512047.cif
87191	2013-07-14	cif/ Adding structures of 1512045, 1512046, 1512047, 1512048, 1512049 via cif-deposit CGI script.	1512047.cif