Crystallography Open Database

Information card for entry 7062523

Preview

Coordinates	7062523.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H19 N3 O S
Calculated formula	C20 H19 N3 O S
SMILES	s1c(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	13.2629 ± 0.001 Å
b	12.0772 ± 0.0009 Å
c	22.1882 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	3554.1 ± 0.5 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0412
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.0773
Weighted residual factors for all reflections included in the refinement	0.083
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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.	7062523.cif
284645	2023-06-29	cif/ Adding structures of 7062523, 7062524, 7062525 via cif-deposit CGI script.	7062523.cif