Crystallography Open Database

Information card for entry 7062525

Preview

Coordinates	7062525.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H19 N3 O2
Calculated formula	C20 H19 N3 O2
SMILES	o1c(C(=O)N=C(NCc2ccccc2)NCc2ccccc2)ccc1
Title of publication	N,N′,N′′-Trisubstituted guanidine derivatives as DNA-intercalators: synthesis, crystal structures and biophysical investigations
Authors of publication	Durga Priyadharshini, R.; Sathishkumar, P. N.; Bensingh, M.; Bhuvanesh, N.; Vennila, K. N.; Karvembu, R.; Elango, Kuppanagounder P.
Journal of publication	New Journal of Chemistry
Year of publication	2023
Journal volume	47
Journal issue	30
Pages of publication	14185 - 14194
a	9.3435 ± 0.0005 Å
b	12.5993 ± 0.0007 Å
c	15.2448 ± 0.0009 Å
α	84.54 ± 0.002°
β	72.858 ± 0.002°
γ	81.087 ± 0.002°
Cell volume	1691.88 ± 0.17 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0486
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0818
Weighted residual factors for all reflections included in the refinement	0.0921
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
285490 (current)	2023-08-05	cif/ Updating files of 7062523, 7062524, 7062525 Original log message: Adding full bibliography for 7062523--7062525.cif.	7062525.cif
284645	2023-06-29	cif/ Adding structures of 7062523, 7062524, 7062525 via cif-deposit CGI script.	7062525.cif