Crystallography Open Database

Information card for entry 7061015

Preview

Coordinates	7061015.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H16 Br N O5
Calculated formula	C12 H16 Br N O5
SMILES	Brc1cc(OC)c([O-])c(c1)/C=[NH+]/C(CO)(CO)CO
Title of publication	Combined theoretical and experimental investigation of a DNA interactive poly-hydroxyl enamine tautomer exhibiting “turn on” sensing for Zn2+ in pseudo-aqueous medium
Authors of publication	Saha, Urmila; Mabhai, Subhabrata; Das, Bhriguram; Kumar, Gopinatha Suresh; Brandão, Paula; Dolai, Malay
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	44
Pages of publication	20806 - 20817
a	12.2787 ± 0.0016 Å
b	10.7136 ± 0.0013 Å
c	10.636 ± 0.0014 Å
α	90°
β	107.998 ± 0.004°
γ	90°
Cell volume	1330.7 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0583
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0717
Weighted residual factors for all reflections included in the refinement	0.0789
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
271183 (current)	2021-12-07	cif/ Updating files of 7061015 Original log message: Adding full bibliography for 7061015.cif.	7061015.cif
269908	2021-10-13	cif/ Adding structures of 7061015 via cif-deposit CGI script.	7061015.cif