Crystallography Open Database

Information card for entry 1519515

1519514 << 1519515 >> 1519516

Preview

Coordinates	1519515.cif

Structure parameters

Formula	C18 H28 N2 O2 S Si
Calculated formula	C18 H28 N2 O2 S Si
SMILES	C=C1C[C@@H]2CC[C@@H]([C@H]1N2NS(=O)(=O)c1ccc(C)cc1)[Si](C)(C)C.C=C1C[C@H]2CC[C@H]([C@@H]1N2NS(=O)(=O)c1ccc(C)cc1)[Si](C)(C)C
Title of publication	6-(Methylidene)-8-((p-toluenesulfonato)amino)-4-(trimethylsilyl)-8- azabicyclo(3.2.1)octane
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	2002
Pages of publication	88
a	9.4824 ± 0.0002 Å
b	22.6655 ± 0.0006 Å
c	10.0368 ± 0.0003 Å
α	90°
β	116.14 ± 0.001°
γ	90°
Cell volume	1936.51 ± 0.09 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0647
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.1236
Weighted residual factors for all reflections included in the refinement	0.1348
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1519515.cif
136094	2015-05-12	cif/ Adding structures of 1519515 via cif-deposit CGI script.	1519515.cif