Crystallography Open Database

Information card for entry 1502522

Preview

Coordinates	1502522.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H26 Br N O4
Calculated formula	C26 H26 Br N O4
SMILES	c1cc(ccc1[C@@H]([C@H]([C@@H](c1ccc(cc1)OC)CC)C(=O)c1ccccc1)CN(=O)=O)Br
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	10.73 ± 0.006 Å
b	9.321 ± 0.006 Å
c	12.255 ± 0.007 Å
α	90°
β	100.86 ± 0.005°
γ	90°
Cell volume	1203.7 ± 1.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1022
Residual factor for significantly intense reflections	0.0506
Weighted residual factors for significantly intense reflections	0.1067
Weighted residual factors for all reflections included in the refinement	0.1273
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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.	1502522.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502522.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502522.cif
35816	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502522 via cif-deposit CGI script.	1502522.cif