Crystallography Open Database

Information card for entry 1519320

1519319 << 1519320 >> 1519321

Preview

Coordinates	1519320.cif

Structure parameters

Formula	C16 H22 N2 O2 S
Calculated formula	C16 H22 N2 O2 S
SMILES	S(=O)(=O)(NN1[C@H]2CC[C@@]1(CC(=C2)C)C)c1ccc(C)cc1.S(=O)(=O)(NN1[C@@H]2CC[C@]1(CC(=C2)C)C)c1ccc(C)cc1
Title of publication	3,5-Dimethyl-8-((p-toluenesulfonato)amino)-8-azabicyclo(3.2.1)oct-2-ene
Authors of publication	Kilburn, J. D.; Hursthouse, Michael B.; Coles, Simon J.; Berry, M. B.; Patient, L.
Journal of publication	Crystal Structure Report Archive
Year of publication	2001
Pages of publication	87
a	12.8588 ± 0.0002 Å
b	10.7382 ± 0.0002 Å
c	23.1122 ± 0.0004 Å
α	90°
β	93.811 ± 0.003°
γ	90°
Cell volume	3184.28 ± 0.1 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0492
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0928
Weighted residual factors for all reflections included in the refinement	0.0986
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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.	1519320.cif
135671	2015-05-07	cif/ Adding structures of 1519320 via cif-deposit CGI script.	1519320.cif