Crystallography Open Database

Information card for entry 1518939

Preview

Coordinates	1518939.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H18 N2 S
Calculated formula	C15 H18 N2 S
SMILES	S1C[C@@H]2CN(C[C@H](C1)C2C#N)Cc1ccccc1
Title of publication	Design, Synthesis, and Characterization of SO2-Containing Azabicyclo[3.n.1]alkanes: Promising Building Blocks for Drug Discovery.
Authors of publication	Druzhenko, Tetiana; Denisenko, Olexandr; Kheylik, Yuri; Zozulya, Sergey; Shishkina, Svitlana S.; Tolmachev, Andrei; Mykhailiuk, Pavel K.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	8
Pages of publication	1922 - 1925
a	10.8363 ± 0.0017 Å
b	14.406 ± 0.002 Å
c	9.9733 ± 0.0018 Å
α	90°
β	117.4°
γ	90°
Cell volume	1382.2 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1243
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for significantly intense reflections	0.1139
Weighted residual factors for all reflections included in the refinement	0.1403
Goodness-of-fit parameter for all reflections included in the refinement	0.884
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.	1518939.cif
138311	2015-06-05	cif/ Updating files of 1518936, 1518937, 1518938, 1518939, 1518940, 1518941 Original log message: Adding full bibliography for 1518936--1518941.cif.	1518939.cif
134555	2015-04-01	cif/ Adding structures of 1518939 via cif-deposit CGI script.	1518939.cif