Crystallography Open Database

Information card for entry 4106549

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Structure parameters

Formula	C25 H33 Cl N2 O4
Calculated formula	C25 H33 Cl N2 O4
SMILES	[Cl-].O(Cc1ccccc1)C(=O)N1CC[C@H]([NH2+][C@H](C(=O)OC(C)(C)C)Cc2ccccc2)C1
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	5.4168 ± 0.0008 Å
b	9.594 ± 0.0015 Å
c	23.395 ± 0.004 Å
α	90°
β	93.42 ± 0.011°
γ	90°
Cell volume	1213.6 ± 0.3 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	0.0865
Residual factor for significantly intense reflections	0.0604
Weighted residual factors for significantly intense reflections	0.1347
Weighted residual factors for all reflections included in the refinement	0.1492
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4106549.cif
178811	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/65.	4106549.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106549.cif
53351	2012-04-19	cif/ Adding structures of 4106549 via cif-deposit CGI script.	4106549.cif