Crystallography Open Database

Information card for entry 1517510

Preview

Coordinates	1517510.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H25 Br N2 O4 S2
Calculated formula	C24 H25 Br N2 O4 S2
SMILES	Brc1c(C[C@H]2N(S(=O)(=O)c3ccc(cc3)C)[C@H]2CNS(=O)(=O)c2ccc(cc2)C)cccc1
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	14.4613 ± 0.0007 Å
b	11.6161 ± 0.0004 Å
c	15.1339 ± 0.0008 Å
α	90°
β	106.069 ± 0.0017°
γ	90°
Cell volume	2442.9 ± 0.2 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0766
Residual factor for significantly intense reflections	0.0542
Weighted residual factors for all reflections	0.1313
Weighted residual factors for significantly intense reflections	0.1183
Weighted residual factors for all reflections included in the refinement	0.1313
Goodness-of-fit parameter for all reflections included in the refinement	0.9888
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.	1517510.cif
122812	2014-09-06	cif/ Adding structures of 1517510 via cif-deposit CGI script.	1517510.cif