Crystallography Open Database

Information card for entry 1503157

Preview

Coordinates	1503157.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H33 N3 O5 S Si
Calculated formula	C21 H33 N3 O5 S Si
SMILES	c1(c(cccc1)N(=O)=O)S(=O)(=O)N[C@@H]([C@](C#C)(C)NCC=C)CO[Si](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	7.6795 ± 0.0002 Å
b	8.1287 ± 0.0002 Å
c	21.2564 ± 0.0005 Å
α	90°
β	99.965 ± 0.001°
γ	90°
Cell volume	1306.9 ± 0.06 Å³
Cell temperature	143 ± 1 K
Ambient diffraction temperature	143 ± 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	0.0299
Residual factor for significantly intense reflections	0.0288
Weighted residual factors for significantly intense reflections	0.0776
Weighted residual factors for all reflections included in the refinement	0.0784
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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.	1503157.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503157.cif
37048	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503157 via cif-deposit CGI script.	1503157.cif