Crystallography Open Database

Information card for entry 1516464

Preview

Coordinates	1516464.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H30 Cl N2 O4
Calculated formula	C26 H30 Cl N2 O4
SMILES	Clc1ccc(cc1)/C=C/C(=O)[C@]1(NC(=O)OC(C)(C)C)c2ccccc2N(C1=O)C.CCCCCC
Title of publication	N-heterocyclic carbene-catalyzed chemoselective cross-aza-benzoin reaction of enals with isatin-derived ketimines: access to chiral quaternary aminooxindoles.
Authors of publication	Xu, Jianfeng; Mou, Chengli; Zhu, Tingshun; Song, Bao-An; Chi, Yonggui Robin
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	12
Pages of publication	3272 - 3275
a	21.651 ± 0.005 Å
b	8.9952 ± 0.0016 Å
c	13.072 ± 0.003 Å
α	90°
β	92.662 ± 0.01°
γ	90°
Cell volume	2543.1 ± 0.9 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.1303
Residual factor for significantly intense reflections	0.0534
Weighted residual factors for significantly intense reflections	0.1109
Weighted residual factors for all reflections included in the refinement	0.1426
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516464.cif
119303	2014-07-05	cif/ Updating files of 1516464 Original log message: Adding full bibliography for 1516464.cif.	1516464.cif
115005	2014-06-01	cif/ Adding structures of 1516464 via cif-deposit CGI script.	1516464.cif