Crystallography Open Database

Information card for entry 4027782

Preview

Coordinates	4027782.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H21 F N2 O2 S
Calculated formula	C24 H21 F N2 O2 S
SMILES	c1(ccc(cc1)F)C1c2c(CCN1S(=O)(=O)c1ccc(cc1)C)[nH]c1ccccc21
Title of publication	Gold-Catalyzed Domino Cycloisomerization/Pictet-Spengler Reaction of 2-(4-Aminobut-1-yn-1-yl)anilines with Aldehydes: Synthesis of Tetrahydropyrido[4,3-b]indole Scaffolds
Authors of publication	B. V. Subba Reddy; Manisha Swain; S.Madhusudana Reddy; J. S. Yadav; B. Sridhar
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	11355 - 11361
a	15.906 ± 0.004 Å
b	14.318 ± 0.003 Å
c	18.234 ± 0.004 Å
α	90°
β	97.792 ± 0.004°
γ	90°
Cell volume	4114.3 ± 1.6 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0574
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.1003
Weighted residual factors for all reflections included in the refinement	0.1193
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
178456 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/77.	4027782.cif
81868	2013-04-17	cif/ Adding structures of 4027782 via cif-deposit CGI script.	4027782.cif