Crystallography Open Database

Information card for entry 4121370

Preview

Coordinates	4121370.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H41 N2 O5 S
Calculated formula	C36 H40 N2 O5 S
SMILES	S(=O)(=O)(c1c(cc(cc1C)C)C)NC[C@@](c1ccc2c(cccc2)c1)([C@@]1(c2c(N(C1=O)C(=O)OC(C)(C)C)cccc2)C)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	6.493 ± 0.002 Å
b	16.778 ± 0.006 Å
c	30.179 ± 0.011 Å
α	90°
β	90°
γ	90°
Cell volume	3288 ± 2 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 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	0.1011
Residual factor for significantly intense reflections	0.0784
Weighted residual factors for significantly intense reflections	0.1907
Weighted residual factors for all reflections included in the refinement	0.2145
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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.	4121370.cif
107574	2014-03-20	cif/ Adding structures of 4121370 via cif-deposit CGI script.	4121370.cif