Crystallography Open Database

Information card for entry 1518539

Preview

Coordinates	1518539.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H24 N2 O5
Calculated formula	C17 H24 N2 O5
SMILES	O=C(NC(C(=O)OC)(C)C)c1cc(NC(=O)OC(C)(C)C)ccc1
Title of publication	Marked difference in self-assembly, morphology, and cell viability of positional isomeric dipeptides generated by reversal of sequence.
Authors of publication	Kar, Sudeshna; Tai, Yian
Journal of publication	Soft matter
Year of publication	2015
Journal volume	11
Journal issue	7
Pages of publication	1345 - 1351
a	14.2575 ± 0.0005 Å
b	13.1713 ± 0.0004 Å
c	20.8636 ± 0.0008 Å
α	90°
β	108.856 ± 0.004°
γ	90°
Cell volume	3707.7 ± 0.2 Å³
Cell temperature	100.05 ± 0.1 K
Ambient diffraction temperature	100.05 ± 0.1 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.043
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.1026
Weighted residual factors for all reflections included in the refinement	0.106
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation probe	x-ray
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
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.	1518539.cif
133570	2015-03-06	cif/ Updating files of 1518539 Original log message: Adding full bibliography for 1518539.cif.	1518539.cif
129508	2015-01-10	cif/ Adding structures of 1518539 via cif-deposit CGI script.	1518539.cif