Crystallography Open Database

Information card for entry 4110544

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Structure parameters

Formula	C56 H72 Cl6 N6 O9
Calculated formula	C56 H72 Cl6 N6 O9
SMILES	O(C(C)(C)C)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
Title of publication	New Helical Foldamers: Heterogeneous Backbones with 1:2 and 2:1 α:β-Amino Acid Residue Patterns
Authors of publication	Margaret A. Schmitt; Soo Hyuk Choi; Ilia A. Guzei; Samuel H. Gellman
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	4538 - 4539
a	21.321 ± 0.003 Å
b	21.321 ± 0.003 Å
c	23.846 ± 0.004 Å
α	90°
β	90°
γ	120°
Cell volume	9388 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	170
Hermann-Mauguin space group symbol	P 65
Hall space group symbol	P 65
Residual factor for all reflections	0.1928
Residual factor for significantly intense reflections	0.1581
Weighted residual factors for significantly intense reflections	0.374
Weighted residual factors for all reflections included in the refinement	0.3981
Goodness-of-fit parameter for all reflections included in the refinement	1.389
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4110544.cif
178876	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/05.	4110544.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110544.cif
59343	2012-06-05	cif/ Adding structures of 4110544 via cif-deposit CGI script.	4110544.cif