Crystallography Open Database

Information card for entry 1511872

Preview

Coordinates	1511872.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Peptide
Formula	C42 H60 N6 O12
Calculated formula	C42 H57 N6 O12
SMILES	COC(=O)C(NC(=O)c1ccccc1NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)c1ccccc1NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)(C)C)(C)C.CCOC(=O)C.O
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	11.3088 ± 0.0006 Å
b	15.8114 ± 0.0008 Å
c	25.101 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	4488.3 ± 0.4 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	4
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	0.068
Residual factor for significantly intense reflections	0.0617
Weighted residual factors for significantly intense reflections	0.1509
Weighted residual factors for all reflections included in the refinement	0.1555
Goodness-of-fit parameter for all reflections included in the refinement	1.114
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.	1511872.cif
85765	2013-05-07	cif/ Adding structures of 1511870, 1511871, 1511872, 1511873 via cif-deposit CGI script.	1511872.cif