Crystallography Open Database

Information card for entry 1504690

Preview

Coordinates	1504690.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H22 Br N O6
Calculated formula	C18 H22 Br N O6
SMILES	Brc1c([C@@H]2[C@@](CC[C@](C)([C@H]2N(=O)=O)O)(C(=O)OCC)C(=O)C)cccc1
Title of publication	Organocatalytic asymmetric tandem Michael-Henry reactions: a highly stereoselective synthesis of multifunctionalized cyclohexanes with two quaternary stereocenters.
Authors of publication	Tan, Bin; Chua, Pei Juan; Li, Yongxin; Zhong, Guofu
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	12
Pages of publication	2437 - 2440
a	8.2367 ± 0.0002 Å
b	13.9546 ± 0.0004 Å
c	8.6506 ± 0.0002 Å
α	90°
β	107.225 ± 0.002°
γ	90°
Cell volume	949.7 ± 0.04 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0388
Residual factor for significantly intense reflections	0.0283
Weighted residual factors for significantly intense reflections	0.0608
Weighted residual factors for all reflections included in the refinement	0.0642
Goodness-of-fit parameter for all reflections included in the refinement	0.825
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
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.	1504690.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504690.cif
42291	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504690 via cif-deposit CGI script.	1504690.cif