Crystallography Open Database

Information card for entry 4027067

Preview

Coordinates	4027067.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H26 N2 O2 S
Calculated formula	C25 H26 N2 O2 S
SMILES	S(=O)(=O)(N1[C@@]2(CN(c3ccccc3)C[C@@H]2CC1)c1ccccc1)c1ccc(C)cc1
Title of publication	Asymmetric Michael Addition of α-Substituted Isocyanoacetates with Maleimides Catalyzed by Chiral Tertiary Amine Thiourea
Authors of publication	Jian-Fei Bai; Liang-Liang Wang; Lin Peng; Yun-Long Guo; Li-Na Jia; Fang Tian; Guang-Yun He; Xiao-Ying Xu; Li-Xin Wang
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	2947 - 2953
a	9.1977 ± 0.0012 Å
b	10.4095 ± 0.0013 Å
c	21.851 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2092.1 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0449
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.0763
Weighted residual factors for all reflections included in the refinement	0.0803
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
178449 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/70.	4027067.cif
81135	2013-04-14	cif/ Adding structures of 4027067 via cif-deposit CGI script.	4027067.cif