Crystallography Open Database

Information card for entry 1504798

Preview

Coordinates	1504798.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H22 Br N O6
Calculated formula	C22 H22 Br N O6
SMILES	Brc1ccc([C@@H]2[C@](C[C@](c3ccccc3)([C@H]2N(=O)=O)O)(C(=O)C)C(=O)OCC)cc1
Title of publication	A highly diastereo- and enantioselective synthesis of multisubstituted cyclopentanes with four chiral carbons by the organocatalytic domino Michael-Henry reaction.
Authors of publication	Tan, Bin; Chua, Pei Juan; Zeng, Xiaofei; Lu, Min; Zhong, Guofu
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	16
Pages of publication	3489 - 3492
a	11.0861 ± 0.0006 Å
b	7.6304 ± 0.0004 Å
c	13.1721 ± 0.0007 Å
α	90°
β	98.224 ± 0.003°
γ	90°
Cell volume	1102.79 ± 0.1 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	0.0567
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.1192
Weighted residual factors for all reflections included in the refinement	0.1425
Goodness-of-fit parameter for all reflections included in the refinement	1.12
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.	1504798.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504798.cif
42372	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504798 via cif-deposit CGI script.	1504798.cif