Crystallography Open Database

Information card for entry 4121369

Preview

Coordinates	4121369.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H38 N2 O5 S
Calculated formula	C32 H38 N2 O5 S
SMILES	S(=O)(=O)(c1c(cc(cc1C)C)C)NC[C@]([C@@]1(c2c(N(C(=O)OC(C)(C)C)C1=O)cccc2)C)(c1ccccc1)C
Title of publication	Asymmetric Substitution at the Tetrasubstituted Chiral Carbon: Catalytic Ring-Opening Alkylation of Racemic 2,2-Disubstituted Aziridines with 3-Substituted Oxindoles
Authors of publication	Kohsuke Ohmatsu; Yuichiro Ando; Takashi Ooi
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	18706 - 18709
a	6.4319 ± 0.0016 Å
b	16.382 ± 0.004 Å
c	27.793 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	2928.5 ± 1.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1421
Residual factor for significantly intense reflections	0.0933
Weighted residual factors for significantly intense reflections	0.2105
Weighted residual factors for all reflections included in the refinement	0.2481
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179015 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/13.	4121369.cif
107573	2014-03-20	cif/ Adding structures of 4121369 via cif-deposit CGI script.	4121369.cif