Crystallography Open Database

Information card for entry 1506320

Preview

Structure parameters

Chemical name	Boc-(S,S)-c3diPhe-(R,R)-c3diPhe-NHiPr
Formula	C40 H43 N3 O4
Calculated formula	C40 H43 N3 O4
SMILES	C(C)(C)(C)OC(=O)NC1([C@@H]([C@H]1c1ccccc1)c1ccccc1)C(=O)NC1([C@H]([C@@H]1c1ccccc1)c1ccccc1)C(=O)NC(C)C
Title of publication	A helical, aromatic, peptide nanotube.
Authors of publication	Crisma, Marco; Toniolo, Claudio; Royo, Soledad; Jiménez, Ana I; Cativiela, Carlos
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	26
Pages of publication	6091 - 6094
a	23.721 ± 0.003 Å
b	23.721 ± 0.003 Å
c	12.93 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	6300.8 ± 1.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	170
Hermann-Mauguin space group symbol	P 65
Hall space group symbol	P 65
Residual factor for all reflections	0.0744
Residual factor for significantly intense reflections	0.0605
Weighted residual factors for significantly intense reflections	0.1594
Weighted residual factors for all reflections included in the refinement	0.1708
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1506320.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.	1506320.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506320.cif
48188	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506320 via cif-deposit CGI script.	1506320.cif