Crystallography Open Database

Information card for entry 1502521

Preview

Coordinates	1502521.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H24 N2 O4
Calculated formula	C21 H24 N2 O4
SMILES	c1ccccc1[C@H]([C@H](C(=O)c1ccccc1)[C@@H](CN(=O)=O)NC(=O)C)CC
Title of publication	Highly diastereo- and enantioselective tandem reaction toward functionalized pyrrolidines with multiple stereocenters.
Authors of publication	Guo, Shengmei; Xie, Yinjun; Hu, Xinquan; Huang, Hanmin
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	20
Pages of publication	5596 - 5599
a	19.502 ± 0.009 Å
b	19.502 ± 0.009 Å
c	13.648 ± 0.013 Å
α	90°
β	90°
γ	120°
Cell volume	4495 ± 5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	146
Hermann-Mauguin space group symbol	R 3 :H
Hall space group symbol	R 3
Residual factor for all reflections	0.1515
Residual factor for significantly intense reflections	0.0634
Weighted residual factors for significantly intense reflections	0.1149
Weighted residual factors for all reflections included in the refinement	0.1407
Goodness-of-fit parameter for all reflections included in the refinement	0.969
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.	1502521.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502521.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502521.cif
35815	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502521 via cif-deposit CGI script.	1502521.cif