Crystallography Open Database

Information card for entry 4114966

Preview

Coordinates	4114966.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H24 N2 O8 S
Calculated formula	C15 H24 N2 O8 S
SMILES	S1C[C@H](N2C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]12)C(=O)OC
Title of publication	An Oligomeric Ser-Pro Dipeptide Mimetic Assuming the Polyproline II Helix Conformation
Authors of publication	Peter Tremmel; Armin Geyer
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	8548 - 8549
a	15.794 ± 0.0008 Å
b	15.794 ± 0.0008 Å
c	15.1279 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	3773.7 ± 0.4 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	5
Space group number	78
Hermann-Mauguin space group symbol	P 43
Hall space group symbol	P 4cw
Residual factor for all reflections	0.1468
Residual factor for significantly intense reflections	0.0586
Weighted residual factors for significantly intense reflections	0.1033
Weighted residual factors for all reflections included in the refinement	0.1267
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
178920 (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 4/11/49.	4114966.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114966.cif
107638	2014-03-21	cif/4 Fixing some wrong formula/Z values	4114966.cif
68350	2012-10-25	cif/ Adding structures of 4114966 via cif-deposit CGI script.	4114966.cif