Crystallography Open Database

Information card for entry 4113774

Preview

Coordinates	4113774.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H32 N4 O2
Calculated formula	C20 H32 N4 O2
SMILES	c12ccc(cc1)CN[C@H](C(=O)NCCNC(=O)[C@@H](NC2)C(C)C)C(C)C
Title of publication	Efficient Macrocyclization of U-Turn Preorganized Peptidomimetics: The Role of Intramolecular H-Bond and Solvophobic Effects
Authors of publication	Jorge Becerril; Michael Bolte; M. Isabel Burguete; Francisco Galindo; Enrique García-España; Santiago V. Luis; Juan F. Miravet
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	6677 - 6686
a	10.158 ± 0.0006 Å
b	18.8852 ± 0.0015 Å
c	10.8306 ± 0.0006 Å
α	90°
β	92.105 ± 0.005°
γ	90°
Cell volume	2076.3 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.053
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.0659
Weighted residual factors for all reflections included in the refinement	0.069
Goodness-of-fit parameter for all reflections included in the refinement	0.913
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
178908 (current)	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 4/11/37.	4113774.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113774.cif
67046	2012-09-18	cif/ Adding structures of 4113774 via cif-deposit CGI script.	4113774.cif