Crystallography Open Database

Information card for entry 1519491

1519490 << 1519491 >> 1519492

Preview

Coordinates	1519491.cif

Structure parameters

Formula	C18 H28 N2 O2 S Si
Calculated formula	C18 H28 N2 O2 S Si
SMILES	Cc1ccc(cc1)S(=O)(=O)NN1[C@H]2CCC[C@@]1(C(=C)C2)[Si](C)(C)C.Cc1ccc(cc1)S(=O)(=O)NN1[C@@H]2CCC[C@]1(C(=C)C2)[Si](C)(C)C
Title of publication	7-(Methylidene)-8-((p-toluenesulfonato)amino)-1-(trimethylsily)-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	86
a	8.9559 ± 0.0004 Å
b	9.0489 ± 0.0004 Å
c	24.0779 ± 0.0013 Å
α	85.016 ± 0.002°
β	88.263 ± 0.001°
γ	87.538 ± 0.002°
Cell volume	1941.43 ± 0.16 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1175
Residual factor for significantly intense reflections	0.0984
Weighted residual factors for significantly intense reflections	0.243
Weighted residual factors for all reflections included in the refinement	0.255
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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.	1519491.cif
136054	2015-05-11	cif/ Adding structures of 1519491 via cif-deposit CGI script.	1519491.cif