Crystallography Open Database

Information card for entry 1517507

Preview

Coordinates	1517507.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H32 N2 O4 S2
Calculated formula	C32 H32 N2 O4 S2
SMILES	N1(c2ccccc2CC[C@H]1[C@@H]1CCc2ccccc2N1S(=O)(=O)c1ccc(cc1)C)S(=O)(=O)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	7.5629 ± 0.0002 Å
b	23.846 ± 0.0005 Å
c	7.9703 ± 0.0001 Å
α	90°
β	92.1068 ± 0.0012°
γ	90°
Cell volume	1436.43 ± 0.05 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	0.0549
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for all reflections	0.0843
Weighted residual factors for significantly intense reflections	0.0779
Weighted residual factors for all reflections included in the refinement	0.0843
Goodness-of-fit parameter for all reflections included in the refinement	0.977
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1517507.cif
122809	2014-09-06	cif/ Adding structures of 1517507 via cif-deposit CGI script.	1517507.cif