Crystallography Open Database

Information card for entry 7112057

7112056 << 7112057 >> 7112058

Preview

Coordinates	7112057.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Foldamer
Formula	C30 H38 N8 O9 S2
Calculated formula	C30 H38 N8 O9 S2
Title of publication	Conformational modulation of peptide secondary structures using beta-aminobenzenesulfonic acid
Authors of publication	Sangram S. Kale; Shrikant M. Kunjir; Rupesh L. Gawade; Vedavati G. Puranik; P. R. Rajamohanan; Gangadhar J. Sanjayan
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	2886
a	12.9152 ± 0.0003 Å
b	7.5313 ± 0.0002 Å
c	17.4463 ± 0.0004 Å
α	90°
β	94.512 ± 0.001°
γ	90°
Cell volume	1691.71 ± 0.07 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0705
Residual factor for significantly intense reflections	0.0486
Weighted residual factors for significantly intense reflections	0.0919
Weighted residual factors for all reflections included in the refinement	0.1024
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
301857 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7112057.cif
180234	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/20.	7112057.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7112057.cif
103762	2014-03-07	cif/ Adding structures of 7112056, 7112057 via cif-deposit CGI script.	7112057.cif