Crystallography Open Database

Information card for entry 2238354

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Structure parameters

Chemical name	2-(10',10'-Dimethyl-3'-sulfanylidene-4'-azatricyclo[5.2.1.0^1,5^]decan-2'-yl)-10,10-dimethyl-4-azatricyclo[5.2.1.0^1,5^]decane-3-thione
Formula	C28 H40 N2 O2 S2
Calculated formula	C28 H40 N2 O2 S2
SMILES	CCC(=O)N1C(=S)[C@H]([C@]23[C@@H]1C[C@@H](C3(C)C)CC2)[C@@H]1C(=S)N([C@@H]2[C@@]31CC[C@H](C3(C)C)C2)C(=O)CC
Title of publication	2-(10',10'-Dimethyl-3'-sulfanylidene-4'-azatricyclo[5.2.1.0^1,5^]decan-2'-yl)-10,10-dimethyl-4-azatricyclo[5.2.1.0^1,5^]decane-3-thione
Authors of publication	Walker, Ashley; Forsyth, Craig M.; Perlmutter, Patrick
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	8
Pages of publication	o1282
a	13.8159 ± 0.0003 Å
b	13.8159 ± 0.0003 Å
c	13.5221 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2581.09 ± 0.14 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0528
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.0981
Weighted residual factors for all reflections included in the refinement	0.0996
Goodness-of-fit parameter for all reflections included in the refinement	1.193
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2238354.cif 2238354.hkl
181305	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/83.	2238354.cif 2238354.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238354.cif 2238354.hkl
89416	2013-10-25	cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr.	2238354.cif 2238354.hkl
89414	2013-10-24	cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures.	2238354.cif 2238354.hkl
88196	2013-09-04	cif/ Adding structures of 2238354 via cif-deposit CGI script.	2238354.cif