Crystallography Open Database

Information card for entry 1518936

Preview

Coordinates	1518936.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H24 F N O4 S
Calculated formula	C18 H24 F N O4 S
SMILES	S1(=O)(=O)CC=C(F)C(C1)CN(Cc1ccccc1)C(=O)OC(C)(C)C
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	9.8882 ± 0.0006 Å
b	17.552 ± 0.001 Å
c	11.4151 ± 0.0008 Å
α	90°
β	103.067 ± 0.006°
γ	90°
Cell volume	1929.9 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0742
Residual factor for significantly intense reflections	0.0467
Weighted residual factors for significantly intense reflections	0.112
Weighted residual factors for all reflections included in the refinement	0.1239
Goodness-of-fit parameter for all reflections included in the refinement	0.981
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.	1518936.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.	1518936.cif
134552	2015-04-01	cif/ Adding structures of 1518936 via cif-deposit CGI script.	1518936.cif