Crystallography Open Database

Information card for entry 7112875

Preview

Coordinates	7112875.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H22 Br N O5
Calculated formula	C18 H22 Br N O5
SMILES	Brc1c([C@@H]([C@@]2(C(=O)OCC2)C(=O)C)NC(=O)OC(C)(C)C)cccc1
Title of publication	Highly diastereo- and enantioselective Mannich reaction of lactones with N-Boc-aldimines catalyzed by bifunctional rosin-derived amine thiourea catalysts.
Authors of publication	Jiang, Xianxing; Fu, Dan; Zhang, Gen; Cao, Yiming; Liu, Luping; Song, Jingjing; Wang, Rui
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	24
Pages of publication	4294 - 4296
a	7.241 ± 0.003 Å
b	11.071 ± 0.004 Å
c	24.144 ± 0.01 Å
α	90°
β	90°
γ	90°
Cell volume	1935.5 ± 1.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0725
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.0661
Weighted residual factors for all reflections included in the refinement	0.0761
Goodness-of-fit parameter for all reflections included in the refinement	0.952
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.	7112875.cif
112136	2014-04-29	cif/ Adding structures of 7112875 via cif-deposit CGI script.	7112875.cif