Crystallography Open Database

Information card for entry 1511873

Preview

Coordinates	1511873.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Peptide
Formula	C36 H50 N6 O11 S2
Calculated formula	C36 H49 N6 O11 S2
SMILES	COC(=O)C(NS(=O)(=O)c1ccccc1NC(=O)[C@@H]1CCCN1C(=O)C(NS(=O)(=O)c1ccccc1NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)(C)C)(C)C
Title of publication	Carboxamide versus Sulfonamide in Peptide Backbone Folding: A Case Study with a Hetero Foldamer
Authors of publication	Ramesh, Veera V. E.; Kale, Sangram S.; Kotmale, Amol S.; Gawade, Rupesh L.; Puranik, Vedavati G.; Rajamohanan, P. R.; Sanjayan, Gangadhar J.
Journal of publication	Organic Letters
Year of publication	2013
Journal volume	15
Journal issue	7
Pages of publication	1504
a	8.7784 ± 0.0002 Å
b	15.2539 ± 0.0003 Å
c	29.9127 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	4005.46 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0487
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.0965
Weighted residual factors for all reflections included in the refinement	0.0997
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1511873.cif
85765	2013-05-07	cif/ Adding structures of 1511870, 1511871, 1511872, 1511873 via cif-deposit CGI script.	1511873.cif