Crystallography Open Database

Information card for entry 1517506

Preview

Structure parameters

Formula	C18 H20 N2 O4 S2
Calculated formula	C18 H20 N2 O4 S2
SMILES	S(=O)(=O)(N1C[C@@H]1[C@@H]1N(S(=O)(=O)c2ccc(cc2)C)C1)c1ccc(cc1)C
Title of publication	Ring-opening and -expansion of 2,2'-biaziridine: access to diverse enantiopure linear and bicyclic vicinal diamines.
Authors of publication	Bailey, Stephen J.; Wales, Steven M.; Willis, Anthony C.; Keller, Paul A.
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	16
Pages of publication	4344 - 4347
a	7.5547 ± 0.0002 Å
b	13.2602 ± 0.0003 Å
c	9.458 ± 0.0002 Å
α	90°
β	91.7472 ± 0.0014°
γ	90°
Cell volume	947.03 ± 0.04 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0333
Residual factor for significantly intense reflections	0.0297
Weighted residual factors for all reflections	0.0767
Weighted residual factors for significantly intense reflections	0.0747
Weighted residual factors for all reflections included in the refinement	0.0767
Goodness-of-fit parameter for all reflections included in the refinement	0.9999
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1517506.cif
176729	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.	1517506.cif
122808	2014-09-06	cif/ Adding structures of 1517506 via cif-deposit CGI script.	1517506.cif