Crystallography Open Database

Information card for entry 4502955

Preview

Coordinates	4502955.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H24 N2 O5
Calculated formula	C21 H24 N2 O5
SMILES	c1c(cccc1C(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Title of publication	Conformational Heterogeneity, Self-Assembly, and Gas Adsorption Studies of Isomeric Hybrid Peptides
Authors of publication	Maity, Sibaprasad; Jana, Poulami; Maity, Suman Kumar; Kumar, Pankaj; Haldar, Debasish
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	1
Pages of publication	422
a	5.5072 ± 0.0004 Å
b	17.1769 ± 0.0012 Å
c	21.103 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	1996.3 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0732
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.078
Weighted residual factors for all reflections included in the refinement	0.0874
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
179560 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/29.	4502955.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502955.cif
37803	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 4502955 via cif-deposit CGI script.	4502955.cif