Crystallography Open Database

Information card for entry 4121367

Preview

Coordinates	4121367.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H37 Cl N4 O
Calculated formula	C43 H37 Cl N4 O
SMILES	[Cl-].n1(n[n+](c(c1)c1c(c2ccccc2)cccc1)Cc1ccccc1)[C@H](C(NC(=O)c1ccccc1)(c1ccccc1)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	11.727 ± 0.003 Å
b	11.746 ± 0.003 Å
c	15.471 ± 0.004 Å
α	81.252 ± 0.004°
β	72.971 ± 0.004°
γ	60.415 ± 0.004°
Cell volume	1771.9 ± 0.8 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0831
Residual factor for significantly intense reflections	0.0801
Weighted residual factors for significantly intense reflections	0.2197
Weighted residual factors for all reflections included in the refinement	0.2225
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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.	4121367.cif
107571	2014-03-20	cif/ Adding structures of 4121367 via cif-deposit CGI script.	4121367.cif