Crystallography Open Database

Information card for entry 1515938

Preview

Coordinates	1515938.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	DA201109
Chemical name	2-[({[(naphthalen-1-yloxy)acetyl]amino}acetyl)amino]propanoic acid
Formula	C17 H18 N2 O5
Calculated formula	C17 H18 N2 O5
SMILES	OC(=O)[C@@H](NC(=O)CNC(=O)COc1c2c(ccc1)cccc2)C
Title of publication	The delicate balance between gelation and crystallisation: structural and computational investigations
Authors of publication	Adams, Dave J.; Morris, Kyle; Chen, Lin; Serpell, Louise C.; Bacsa, John; Day, Graeme M.
Journal of publication	Soft Matter
Year of publication	2010
Journal volume	6
Journal issue	17
Pages of publication	4144
a	9.917 ± 0.001 Å
b	11.1123 ± 0.0011 Å
c	28.247 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3112.8 ± 0.6 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	0.0402
Residual factor for significantly intense reflections	0.0346
Weighted residual factors for significantly intense reflections	0.074
Weighted residual factors for all reflections included in the refinement	0.0767
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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.	1515938.cif
112460	2014-05-01	cif/ Adding structures of 1515937, 1515938 via cif-deposit CGI script.	1515938.cif