Crystallography Open Database

Information card for entry 1503158

Preview

Coordinates	1503158.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H35 N3 O6 S Si
Calculated formula	C22 H35 N3 O6 S Si
SMILES	C1COCCN1[C@@](C#C)(C)[C@@H](CO[Si](C)(C)C(C)(C)C)NS(=O)(=O)c1c(cccc1)N(=O)=O
Title of publication	Ring opening of a trisubstituted aziridine with amines: regio- and stereoselective formation of substituted 1,2-diamines.
Authors of publication	Kelley, Brandon T.; Joullié, Madeleine M
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	19
Pages of publication	4244 - 4247
a	31.131 ± 0.003 Å
b	7.805 ± 0.0007 Å
c	22.844 ± 0.002 Å
α	90°
β	110.163 ± 0.004°
γ	90°
Cell volume	5210.4 ± 0.8 Å³
Cell temperature	143 ± 1 K
Ambient diffraction temperature	143 ± 1 K
Number of distinct elements	6
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0288
Residual factor for significantly intense reflections	0.0249
Weighted residual factors for significantly intense reflections	0.0677
Weighted residual factors for all reflections included in the refinement	0.076
Goodness-of-fit parameter for all reflections included in the refinement	1.114
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
176729 (current)	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.	1503158.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503158.cif
37049	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503158 via cif-deposit CGI script.	1503158.cif