Crystallography Open Database

Information card for entry 1507085

Preview

Coordinates	1507085.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H31 Br N2 O7
Calculated formula	C31.8 H31 Br N2 O7
SMILES	Brc1ccc(C(=C)[C@H]2N(N([C@@](C2)(C(=O)OCC)C(=O)C)C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1
Title of publication	Cu- and Pd-catalyzed asymmetric one-pot tandem addition-cyclization reaction of 2-(2',3'-alkadienyl)-beta-keto esters, organic halides, and dibenzyl azodicarboxylate: an effective protocol for the enantioselective synthesis of pyrazolidine derivatives.
Authors of publication	Ma, Shengming; Jiao, Ning; Zheng, Zilong; Ma, Zhichao; Lu, Zhan; Ye, Longwu; Deng, Youqian; Chen, Guofei
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	13
Pages of publication	2193 - 2196
a	9.0453 ± 0.0007 Å
b	9.5125 ± 0.0008 Å
c	35.549 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3058.8 ± 0.4 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	0.1458
Residual factor for significantly intense reflections	0.0629
Weighted residual factors for significantly intense reflections	0.1517
Weighted residual factors for all reflections included in the refinement	0.1777
Goodness-of-fit parameter for all reflections included in the refinement	0.791
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.	1507085.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507085.cif
51663	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507085 via cif-deposit CGI script.	1507085.cif