Crystallography Open Database

Information card for entry 7224945

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Structure parameters

Formula	C44 H72 N10 O11
Calculated formula	C44 H72 N10 O11
SMILES	O=C(NC)[C@H](NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)[C@H](NC(=O)OC(C)(C)C)Cc1ccncc1)(C)C)(C)C)(C)C)(C)C)(C)C)Cc1ccncc1.O.OCC
Title of publication	Metal-driven assembly of peptidic foldamers: formation of molecular tapes
Authors of publication	Solà, Jordi; Bolte, Michael; Alfonso, Ignacio
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	21
Pages of publication	3793
a	16.7243 ± 0.001 Å
b	16.7433 ± 0.0009 Å
c	17.6543 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	4943.6 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.114
Residual factor for significantly intense reflections	0.0841
Weighted residual factors for significantly intense reflections	0.2063
Weighted residual factors for all reflections included in the refinement	0.2243
Goodness-of-fit parameter for all reflections included in the refinement	1.094
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7224945.cif
185247	2016-08-07	cif/ Updating files of 7224944, 7224945 Original log message: Adding full bibliography for 7224944--7224945.cif.	7224945.cif
182198	2016-04-19	cif/ Adding structures of 7224944, 7224945 via cif-deposit CGI script.	7224945.cif