Crystallography Open Database

Information card for entry 4106551

Preview

Coordinates	4106551.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H28.5 N2 O2 S
Calculated formula	C17 H28.5 N2 O2 S
SMILES	S=C1N[C@H]([C@@H](N2C(=O)C[C@H](OC(C)(C)C)[C@@H]2CC(C)C)C1)C
Title of publication	Pyrrolinone-Pyrrolidine Oligomers as Universal Peptidomimetics
Authors of publication	Arjun Raghuraman; Eunhwa Ko; Lisa M. Perez; Thomas R. Ioerger; Kevin Burgess
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	12350 - 12353
a	9.08 ± 0.003 Å
b	6.0442 ± 0.0011 Å
c	33.842 ± 0.009 Å
α	90°
β	95.46 ± 0.02°
γ	90°
Cell volume	1848.9 ± 0.9 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 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	0.1248
Residual factor for significantly intense reflections	0.1036
Weighted residual factors for significantly intense reflections	0.2324
Weighted residual factors for all reflections included in the refinement	0.2477
Goodness-of-fit parameter for all reflections included in the refinement	1.009
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4106551.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106551.cif
53353	2012-04-19	cif/ Adding structures of 4106551 via cif-deposit CGI script.	4106551.cif