Crystallography Open Database

Information card for entry 1512049

1512048 << 1512049 >> 1512050

Preview

Coordinates	1512049.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H27 N O5 S
Calculated formula	C24 H27 N O5 S
SMILES	c1(S(=O)(=O)N(CC(O)c2ccccc2)Cc2ccc(OC)c(OC)c2)ccc(cc1)C
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	20.4458 ± 0.0019 Å
b	8.6442 ± 0.0007 Å
c	27.52 ± 0.002 Å
α	90°
β	110.55 ± 0.002°
γ	90°
Cell volume	4554.3 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0779
Residual factor for significantly intense reflections	0.0602
Weighted residual factors for significantly intense reflections	0.1817
Weighted residual factors for all reflections included in the refinement	0.1978
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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.	1512049.cif
87191	2013-07-14	cif/ Adding structures of 1512045, 1512046, 1512047, 1512048, 1512049 via cif-deposit CGI script.	1512049.cif