Crystallography Open Database

Information card for entry 1507003

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Structure parameters

Formula	C14 H28 N2 O2 S2
Calculated formula	C14 H28 N2 O2 S2
SMILES	S(=O)(N[C@@H]1[C@H](CCC1)C=NS(=O)C(C)(C)C)C(C)(C)C
Title of publication	Self-condensation of N-tert-butanesulfinyl aldimines: application to the rapid asymmetric synthesis of biologically important amine-containing compounds.
Authors of publication	Schenkel, Laurie B.; Ellman, Jonathan A.
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	20
Pages of publication	3621 - 3624
a	8.2637 ± 0.0004 Å
b	8.5345 ± 0.0004 Å
c	21.871 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1542.49 ± 0.13 Å³
Cell temperature	169.2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for all reflections included in the refinement	0.0432
Goodness-of-fit parameter for all reflections included in the refinement	1.953
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1507003.cif
201954	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1507003.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1507003.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507003.cif
51600	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507003 via cif-deposit CGI script.	1507003.cif