Crystallography Open Database

Information card for entry 1515311

Preview

Coordinates	1515311.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H17 N O2
Calculated formula	C25 H16.5 N O2
SMILES	O(/N=C(C)/c1c2c3c(cc1)ccc1c3c(cc2)ccc1)C(=O)c1ccccc1
Title of publication	Synthesis, photophysical, photochemical, DNA cleavage/binding and cytotoxic properties of pyrene oxime ester conjugates.
Authors of publication	Chowdhury, Nilanjana; Dutta, Sansa; Dasgupta, Swagata; Singh, N. D. Pradeep; Baidya, Mithu; Ghosh, S. K.
Journal of publication	Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
Year of publication	2012
Journal volume	11
Journal issue	7
Pages of publication	1239 - 1250
a	29.964 ± 0.008 Å
b	12.267 ± 0.003 Å
c	10.108 ± 0.003 Å
α	90°
β	95.426 ± 0.009°
γ	90°
Cell volume	3698.7 ± 1.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.3717
Residual factor for significantly intense reflections	0.0892
Weighted residual factors for significantly intense reflections	0.131
Weighted residual factors for all reflections included in the refinement	0.2291
Goodness-of-fit parameter for all reflections included in the refinement	0.921
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.	1515311.cif
111122	2014-04-20	cif/ Adding structures of 1515311, 1515312 via cif-deposit CGI script.	1515311.cif