Crystallography Open Database

Information card for entry 4121368

Preview

Coordinates	4121368.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H23 N O2 S
Calculated formula	C22 H23 N O2 S
SMILES	S(=O)(=O)(N1[C@@](C1)(c1cc2ccccc2cc1)C)c1c(cc(cc1C)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	7.9259 ± 0.0011 Å
b	7.9259 ± 0.0011 Å
c	60.915 ± 0.018 Å
α	90°
β	90°
γ	90°
Cell volume	3826.7 ± 1.4 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.1136
Residual factor for significantly intense reflections	0.1119
Weighted residual factors for significantly intense reflections	0.234
Weighted residual factors for all reflections included in the refinement	0.2349
Goodness-of-fit parameter for all reflections included in the refinement	1.334
Diffraction radiation wavelength	0.71073 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.	4121368.cif
107572	2014-03-20	cif/ Adding structures of 4121368 via cif-deposit CGI script.	4121368.cif