Crystallography Open Database

Information card for entry 4109484

Preview

Coordinates	4109484.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Boc-(Aib)3-L-Ser-(Aib)2-L-Ser-Aib-OMe [O4G-(CH2)4-O7G bridged] monohydrate
Formula	C40 H72 N8 O14
Calculated formula	C40 H72 N8 O14
SMILES	C(C)(C)(C)OC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@H]1COCCCCOC[C@H](NC(=O)C(NC(=O)C(NC1=O)(C)C)(C)C)C(=O)NC(C)(C)C(=O)OC.O
Title of publication	Facile and E-Selective Intramolecular Ring-Closing Metathesis Reactions in 310-Helical Peptides: A 3D Structural Study
Authors of publication	Amie K. Boal; Ivan Guryanov; Alessandro Moretto; Marco Crisma; Erica L. Lanni; Claudio Toniolo; Robert H. Grubbs; Daniel J. O'Leary
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	6986 - 6987
a	31.518 ± 0.004 Å
b	8.961 ± 0.002 Å
c	18.351 ± 0.003 Å
α	90°
β	105.47 ± 0.07°
γ	90°
Cell volume	4995 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0536
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.1375
Weighted residual factors for all reflections included in the refinement	0.1428
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
178840 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/94.	4109484.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109484.cif
58258	2012-05-25	cif/ Adding structures of 4109484 via cif-deposit CGI script.	4109484.cif