Crystallography Open Database

Information card for entry 4117114

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Structure parameters

Common name	Z-[L-(alphaMe)Val]8-OtBu
Formula	C60 H104 N8 O11
Calculated formula	C60 H104 N8 O11
SMILES	c1(ccccc1)COC(=O)N[C@@](C)(C(C)C)C(=O)N[C@@](C)(C(C)C)C(=O)N[C@@](C)(C(C)C)C(=O)N[C@@](C)(C(C)C)C(=O)N[C@@](C)(C(C)C)C(=O)N[C@@](C)(C(C)C)C(=O)N[C@@](C)(C(C)C)C(=O)N[C@@](C)(C(C)C)C(=O)OC(C)(C)C
Title of publication	Circular Dichroism Spectrum of a Peptide 310-Helix
Authors of publication	Claudio Toniolo; Alessandra Polese; Fernando Formaggio; Marco Crisma; Johan Kamphuis
Journal of publication	Journal of the American Chemical Society
Year of publication	1996
Journal volume	118
Pages of publication	2744 - 2745
a	18.631 ± 0.002 Å
b	19.482 ± 0.002 Å
c	18.518 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	6721.5 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.2693
Residual factor for significantly intense reflections	0.0568
Weighted residual factors for all reflections	0.1872
Weighted residual factors for significantly intense reflections	0.1399
Goodness-of-fit parameter for all reflections	0.715
Goodness-of-fit parameter for significantly intense reflections	1.148
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
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.	4117114.cif
178942	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 4/11/71.	4117114.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4117114.cif
73824	2013-02-21	cif/ Adding structures of 4117114 via cif-deposit CGI script.	4117114.cif