Crystallography Open Database

Information card for entry 1512262

Preview

Coordinates	1512262.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H38 N4 O7 S2
Calculated formula	C23 H38 N4 O7 S2
SMILES	S1SC[C@H](NC(=O)OC(C)(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(=O)OC)C1
Title of publication	Stereochemistry Rules: A Single Stereocenter Changes the Conformation of a Cyclic Tetrapeptide
Authors of publication	Li, Fee; Bravo-Rodriguez, Kenny; Fernandez-Oliva, Miguel; Ramirez-Anguita, Juan M.; Merz, Klaus; Winter, Manuela; Lehmann, Christian W.; Sander, Wolfram; Sanchez-Garcia, Elsa
Journal of publication	The Journal of Physical Chemistry B
Year of publication	2013
Journal volume	117
Journal issue	37
Pages of publication	10785
a	5.067 ± 0.002 Å
b	18.451 ± 0.008 Å
c	14.842 ± 0.007 Å
α	90°
β	95.254 ± 0.009°
γ	90°
Cell volume	1381.8 ± 1 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0888
Residual factor for significantly intense reflections	0.0743
Weighted residual factors for significantly intense reflections	0.176
Weighted residual factors for all reflections included in the refinement	0.1879
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1512262.cif
89044	2013-10-09	cif/ Adding structures of 1512262 via cif-deposit CGI script.	1512262.cif