Information card for entry 7062523

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 ų
• 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 Fobs: No