Crystallography Open Database

Information card for entry 7151825

Preview

Coordinates	7151825.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Cbz-[Leu-Leu-(S,S)-Ac5cdOM]2-OMe
Formula	C49.5 H83 N6 O14
Calculated formula	C49.5 H83 N6 O14
SMILES	c1(ccccc1)COC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC1(C[C@H](OC)[C@@H](OC)C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC1(C[C@H](OC)[C@@H](OC)C1)C(=O)OC.OC.O
Title of publication	Conformational studies on peptides containing α,α-disubstituted α-amino acids: chiral cyclic α,α-disubstituted α-amino acid as an α-helical inducer.
Authors of publication	Demizu, Yosuke; Doi, Mitsunobu; Kurihara, Masaaki; Okuda, Haruhiro; Nagano, Masanobu; Suemune, Hiroshi; Tanaka, Masakazu
Journal of publication	Organic & biomolecular chemistry
Year of publication	2011
Journal volume	9
Journal issue	9
Pages of publication	3303 - 3312
a	12.9034 ± 0.0012 Å
b	14.8243 ± 0.0013 Å
c	16.6694 ± 0.0015 Å
α	104.879 ± 0.001°
β	93.483 ± 0.002°
γ	112.918 ± 0.001°
Cell volume	2791.8 ± 0.4 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0574
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.1427
Weighted residual factors for all reflections included in the refinement	0.1493
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
198633 (current)	2017-07-11	cod/ (melanie@ameba.ibt.lt) Correcting the '_refine_ls_hydrogen_treatment' data item 'constr' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i \| cif_filter --no-exclude-publication-details -h $i \| sponge $i A total of 700 files were changed.	7151825.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7151825.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7151825.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7151825.cif
21282	2011-06-22	../uploads/cif-deposit/cod/cif Adding structures of 7151823, 7151824, 7151825, 7151826 via cif-deposit CGI script.	7151825.cif