Information card for entry 1515904

Structure parameters

• Common name: 3a in manuscript
• Chemical name: 4-(2-pyridinyl)-7-(4-methoxy)-2,1,3-benzothiazole
• Formula: C20 H13 N3 O S
• Calculated formula: C20 H13 N3 O S
• SMILES: s1nc2c(ccc(C#Cc3ncccc3)c2n1)c1ccc(cc1)OC
• Title of publication: On the selective detection of duplex deoxyribonucleic acids by 2,1,3-benzothiadiazole fluorophores.
• Authors of publication: Neto, Brenno A. D.; Lapis, Alexandre A. M.; Mancilha, Fabiana S.; Batista, Jr, Eraldo L; Netz, Paulo A.; Rominger, Frank; Basso, Luiz A.; Santos, Diógenes S; Dupont, Jaïrton
• Journal of publication: Molecular bioSystems
• Year of publication: 2010
• Journal volume: 6
• Journal issue: 6
• Pages of publication: 967 - 975
• a: 8.9629 ± 0.001 Å
• b: 9.0475 ± 0.0011 Å
• c: 10.4647 ± 0.0012 Å
• α: 111.391 ± 0.002°
• β: 90.22 ± 0.002°
• γ: 91.569 ± 0.002°
• Cell volume: 789.76 ± 0.16 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No