Information card for entry 7061015

Structure parameters

• Formula: C12 H16 Br N O5
• Calculated formula: C12 H16 Br N O5
• SMILES: Brc1cc(OC)c([O-])c(c1)/C=[NH+]/C(CO)(CO)CO
• Title of publication: Combined theoretical and experimental investigation of a DNA interactive poly-hydroxyl enamine tautomer exhibiting “turn on” sensing for Zn2+ in pseudo-aqueous medium
• Authors of publication: Saha, Urmila; Mabhai, Subhabrata; Das, Bhriguram; Kumar, Gopinatha Suresh; Brandão, Paula; Dolai, Malay
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 44
• Pages of publication: 20806 - 20817
• a: 12.2787 ± 0.0016 Å
• b: 10.7136 ± 0.0013 Å
• c: 10.636 ± 0.0014 Å
• α: 90°
• β: 107.998 ± 0.004°
• γ: 90°
• Cell volume: 1330.7 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0717
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No