Crystallography Open Database

Information card for entry 1504551

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Structure parameters

Formula	C24 H28 N4 O4
Calculated formula	C24 H28 N4 O4
SMILES	O=C1N(CC#C)CCC(=O)N(CCC(=O)N(CCC(=O)N(CC1)CC#C)CC#C)CC#C
Title of publication	Cyclic beta-peptoids.
Authors of publication	Roy, Olivier; Faure, Sophie; Thery, Vincent; Didierjean, Claude; Taillefumier, Claude
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	5
Pages of publication	921 - 924
a	12.337 ± 0.003 Å
b	12.337 ± 0.003 Å
c	8.6191 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	1311.8 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	114
Hermann-Mauguin space group symbol	P -4 21 c
Hall space group symbol	P -4 2n
Residual factor for all reflections	0.0602
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.1112
Weighted residual factors for all reflections included in the refinement	0.1154
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation probe	x-ray
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1504551.cif
176729	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.	1504551.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504551.cif
42165	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504551 via cif-deposit CGI script.	1504551.cif