Crystallography Open Database

Information card for entry 4109468

Preview

Coordinates	4109468.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H26 N2 O4 S
Calculated formula	C24 H26 N2 O4 S
SMILES	S1C[C@H](N2C(=O)[C@](C[C@H]12)(Cc1ccccc1)NC(=O)c1ccc(cc1)C)C(=O)OCC
Title of publication	Solid-Phase Synthesis of Multiple Classes of Peptidomimetics from Versatile Resin-Bound Aldehyde Intermediates
Authors of publication	William L. Scott; Jacek G. Martynow; John C. Huffman; Martin J. O'Donnell
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	7077 - 7088
a	9.5196 ± 0.0005 Å
b	14.0844 ± 0.0008 Å
c	16.2632 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2180.5 ± 0.2 Å³
Cell temperature	121 ± 2 K
Ambient diffraction temperature	121 ± 2 K
Number of distinct elements	5
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	0.0331
Residual factor for significantly intense reflections	0.0282
Weighted residual factors for significantly intense reflections	0.067
Weighted residual factors for all reflections included in the refinement	0.0692
Goodness-of-fit parameter for all reflections included in the refinement	0.993
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4109468.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109468.cif
58242	2012-05-25	cif/ Adding structures of 4109468 via cif-deposit CGI script.	4109468.cif