Crystallography Open Database

Information card for entry 4502453

Preview

Coordinates	4502453.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	N-o-vanillylidene-L-histidine; 3-methoxysalicylidene-L-histidine; N-(2-oxy-3-methoxy-benzylidene)-L-histidine
Formula	C14 H17 N3 O5
Calculated formula	C14 H17 N3 O5
Title of publication	N-o-Vanillylidene-l-histidine: Experimental Charge Density Analysis of a Double Zwitterionic Amino Acid Schiff-Base Compound
Authors of publication	Drašković, Bojana M.; Bogdanović, Goran A.; Neelakantan, M. A.; Chamayou, Anne-Christine; Thalamuthu, S.; Avadhut, Yamini S.; Schmedt auf der Günne, Jörn; Banerjee, Sharmila; Janiak, Christoph
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	4
Pages of publication	1665
a	8.6115 ± 0.0001 Å
b	11.6104 ± 0.0001 Å
c	14.7472 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	1474.47 ± 0.02 Å³
Cell temperature	110 ± 0.1 K
Ambient diffraction temperature	110 ± 0.1 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	0.0116
Weighted residual factors for all reflections included in the refinement	0.0126
Goodness-of-fit parameter for all reflections included in the refinement	0.602
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
179555 (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 4/50/24.	4502453.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502453.cif
36425	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4502453, 4502454 via cif-deposit CGI script.	4502453.cif