Crystallography Open Database

Information card for entry 7216180

Preview

Coordinates	7216180.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H28 N2 O8
Calculated formula	C18 H28 N2 O8
SMILES	O.O.O=C(c1ccc(cc1)C(=O)N[C@H](C(=O)O)C(C)C)N[C@@H](C(=O)O)C(C)C
Title of publication	Crystal structures and hydrogen bond analysis of five amino acid conjugates of terephthalic and benzene-1,2,3-tricarboxylic acids
Authors of publication	Karmakar, Anirban; Oliver, Clive L.; Platero-Prats, Ana E.; Laurila, Elina; Öhrström, Lars
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	35
Pages of publication	8243
a	10.5665 ± 0.001 Å
b	7.6596 ± 0.0007 Å
c	12.8714 ± 0.0011 Å
α	90°
β	106.949 ± 0.002°
γ	90°
Cell volume	996.5 ± 0.16 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.1041
Residual factor for significantly intense reflections	0.0816
Weighted residual factors for significantly intense reflections	0.2045
Weighted residual factors for all reflections included in the refinement	0.2254
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
180492 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/61.	7216180.cif
123393	2014-09-08	cif/ Updating files of 7216177, 7216178, 7216179, 7216180, 7216181 Original log message: Adding full bibliography for 7216177--7216181.cif.	7216180.cif
114586	2014-05-28	cif/ Adding structures of 7216177, 7216178, 7216179, 7216180, 7216181 via cif-deposit CGI script.	7216180.cif