Crystallography Open Database

Information card for entry 4502957

Preview

Coordinates	4502957.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H28 N2 O6
Calculated formula	C22 H28 N2 O6
SMILES	C(=O)(OC(C)(C)C)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1.OC
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	9.4118 ± 0.0008 Å
b	22.0408 ± 0.0019 Å
c	11.9009 ± 0.001 Å
α	90°
β	109.246 ± 0.003°
γ	90°
Cell volume	2330.8 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0473
Weighted residual factors for significantly intense reflections	0.1194
Weighted residual factors for all reflections included in the refinement	0.1509
Goodness-of-fit parameter for all reflections included in the refinement	0.811
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.	4502957.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502957.cif
37805	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 4502957 via cif-deposit CGI script.	4502957.cif