Crystallography Open Database

Information card for entry 7112864

Preview

Coordinates	7112864.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H27 N O2 S
Calculated formula	C26 H27 N O2 S
SMILES	c1(ccc(cc1)C)S(=O)(=O)N1C[C@H]([C@@]2(CCC[C@H]12)c1ccccc1)c1ccccc1
Title of publication	Organocatalytic asymmetric Michael addition of alpha-aryl cyclopentanones to nitroolefins for construction of adjacent quaternary and tertiary stereocenters.
Authors of publication	Dong, Xiu-Qin; Teng, Huai-Long; Tong, Min-Chao; Huang, He; Tao, Hai-Yan; Wang, Chun-Jiang
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	36
Pages of publication	6840 - 6842
a	7.4773 ± 0.0006 Å
b	11.8993 ± 0.0009 Å
c	25.2455 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	2246.2 ± 0.3 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	0.05
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.0725
Weighted residual factors for all reflections included in the refinement	0.0787
Goodness-of-fit parameter for all reflections included in the refinement	0.977
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
180242 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/28.	7112864.cif
112129	2014-04-29	cif/ Adding structures of 7112863, 7112864 via cif-deposit CGI script.	7112864.cif