Crystallography Open Database

Information card for entry 4029466

Preview

Coordinates	4029466.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	Possible Reason for the Unusual Regioselectivity in Nucleophilic Ring Opening of Trisubstituted Aziridines under Mildly Basic Conditions.
Authors of publication	Kelley, Brandon T.; Carroll, Patrick; Joullié, Madeleine M
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	11
Pages of publication	5121 - 5133
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
178473 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/94.	4029466.cif
119217	2014-07-05	cif/ Updating files of 4029464, 4029465, 4029466, 4029467, 4029468, 4029469, 4029470, 4029471, 4029472 Original log message: Adding full bibliography for 4029464--4029472.cif.	4029466.cif
114106	2014-05-22	cif/ Adding structures of 4029466 via cif-deposit CGI script.	4029466.cif