Crystallography Open Database

Information card for entry 1503159

Preview

Coordinates	1503159.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H28 N2 O5 S Si
Calculated formula	C19 H28 N2 O5 S Si
SMILES	c1(c(cccc1)N(=O)=O)S(=O)(=O)N1[C@]([C@H]1CCO[Si](C)(C)C(C)(C)C)(C#C)C
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	7.2155 ± 0.0004 Å
b	7.3686 ± 0.0004 Å
c	21.8244 ± 0.0011 Å
α	90°
β	91.207 ± 0.003°
γ	90°
Cell volume	1160.11 ± 0.11 Å³
Cell temperature	158 ± 1 K
Ambient diffraction temperature	158 ± 1 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	0.058
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.1026
Weighted residual factors for all reflections included in the refinement	0.1108
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1503159.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503159.cif
37050	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503159 via cif-deposit CGI script.	1503159.cif