Information card for entry 1515905

Structure parameters

• Common name: 3b in manuscript
• Chemical name: 4-(3-pyridinyl)-7-(4-methoxy)-2,1,3-benzothiazole
• Formula: C20 H13 N3 O S
• Calculated formula: C20 H13 N3 O S
• SMILES: COc1ccc(cc1)c1ccc(c2c1nsn2)C#Cc1cccnc1
• 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: 7.491 ± 0.0001 Å
• b: 16.4275 ± 0.0003 Å
• c: 21.0326 ± 0.0003 Å
• α: 107.378 ± 0.001°
• β: 96.119 ± 0.001°
• γ: 97.804 ± 0.001°
• Cell volume: 2417.4 ± 0.07 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: 0.0974
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No