Crystallography Open Database

Information card for entry 7117465

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Structure parameters

Formula	C48 H88 N12 O12
Calculated formula	C48 H88 N12 O12
SMILES	c1(ccccc1)COC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](C(C)C)CNC(=O)N[C@@H](C)CNC(=O)N[C@@H](CC(C)C)CNC(=O)NC(C)C.O.O
Title of publication	Conformational cooperativity between helical domains of differing geometry in oligoamide-oligourea foldamer chimeras
Authors of publication	Julien Maury; Bryden A. F. Le Bailly; James Raftery; Jonathan Clayden
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	11802
a	9.4643 ± 0.0004 Å
b	19.6586 ± 0.001 Å
c	31.9809 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	5950.2 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0666
Residual factor for significantly intense reflections	0.0608
Weighted residual factors for significantly intense reflections	0.1841
Weighted residual factors for all reflections included in the refinement	0.1892
Goodness-of-fit parameter for all reflections included in the refinement	1.094
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7117465.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7117465.cif
148148	2015-07-12	cif/ Adding structures of 7117465 via cif-deposit CGI script.	7117465.cif