Crystallography Open Database

Information card for entry 1559702

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Structure parameters

Formula	C29 H23 N3 O
Calculated formula	C29 H23 N3 O
SMILES	Oc1c(/C=N/c2c(NC(c3ncccc3)c3ccccc3)cccc2)c2c(cc1)cccc2
Title of publication	X-ray structure of two Schiff bases: TURN-ON sensing of Fe<sup>3+</sup> and Al<sup>3+</sup> in the HepG2 cell line.
Authors of publication	Dey, Sunanda; Maity, Suvendu; Purkait, Rakesh; Pal, Kunal; Ghosh, Prasanta; Jana, Kuladip; Sinha, Chittaranjan
Journal of publication	Analytical methods : advancing methods and applications
Year of publication	2020
Journal volume	12
Journal issue	45
Pages of publication	5485 - 5495
a	22.18 ± 0.003 Å
b	5.9098 ± 0.0007 Å
c	16.938 ± 0.002 Å
α	90°
β	94.383 ± 0.004°
γ	90°
Cell volume	2213.7 ± 0.5 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	4
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	0.1556
Residual factor for significantly intense reflections	0.0913
Weighted residual factors for significantly intense reflections	0.1494
Weighted residual factors for all reflections included in the refinement	0.173
Goodness-of-fit parameter for all reflections included in the refinement	1.138
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1559702.cif
259536	2020-12-04	cif/ Adding structures of 1559701, 1559702 via cif-deposit CGI script.	1559702.cif