Crystallography Open Database

Information card for entry 2105733

Preview

Coordinates	2105733.cif
Original IUCr paper	HTML

Structure parameters

Formula	C14 H18 N2 S
Calculated formula	C14 H18 N2 S
SMILES	S1C(=N\c2ccc(cc2)C)/N2CC(C1)CCC2
Title of publication	Crystal structure analysis and sublimation thermodynamics of bicyclo derivatives of a neuroprotector family
Authors of publication	Surov, Artem O.; Proshin, Alexey N.; Perlovich, German L.
Journal of publication	Acta Crystallographica Section B
Year of publication	2014
Journal volume	70
Journal issue	1
Pages of publication	47 - 53
a	8.7377 ± 0.0002 Å
b	14.1088 ± 0.0003 Å
c	20.83 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2567.89 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0357
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.0823
Weighted residual factors for all reflections included in the refinement	0.0853
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
176768 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2105733.cif
104228	2014-03-10	cif/ hkl/ Adding structures of 2105731, 2105732, 2105733 via cif-deposit CGI script.	2105733.cif