Information card for entry 2239765

Structure parameters

• Chemical name: (<i>E</i>)-4-[7-(2,3-Dihydrothieno[3,4-<i>b</i>][1,4]dioxin-5-yl)-2,1,3-benzothiadiazol-4-yl]-2-[(neopentylimino)methyl]phenol
• Formula: C24 H23 N3 O3 S2
• Calculated formula: C24 H23 N3 O3 S2
• SMILES: s1c(c2c3nsnc3c(c3cc(c(O)cc3)/C=N/CC(C)(C)C)cc2)c2c(OCCO2)c1
• Title of publication: (<i>E</i>)-4-[7-(2,3-Dihydrothieno[3,4-<i>b</i>][1,4]dioxin-5-yl)-2,1,3-benzothiadiazol-4-yl]-2-[(neopentylimino)methyl]phenol
• Authors of publication: Mitchell, Lauren A.; Dinser, Jordan A.; Holliday, Bradley J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 8
• Pages of publication: o848 - o849
• a: 8.04 ± 0.005 Å
• b: 11.071 ± 0.008 Å
• c: 12.65 ± 0.009 Å
• α: 96.882 ± 0.013°
• β: 93.221 ± 0.011°
• γ: 96.065 ± 0.008°
• Cell volume: 1108.9 ± 1.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0995
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.143
• Weighted residual factors for all reflections included in the refinement: 0.168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes