Information card for entry 2102619

Structure parameters

• Common name: catechol dinosylate
• Chemical name: 2-{[(4-nitrophenoxy)sulfonyl]oxy}phenyl 4-nitrophenyl sulfate
• Formula: C18 H12 N2 O10 S2
• Calculated formula: C18 H12 N2 O10 S2
• SMILES: c1(ccc(cc1)N(=O)=O)S(=O)(=O)Oc1c(cccc1)OS(=O)(=O)c1ccc(cc1)N(=O)=O
• Title of publication: Conformational analysis: crystallographic, molecular mechanics and quantum chemical studies of C—H···O hydrogen bonding in the flexible bis(nosylate) derivative of catechol
• Authors of publication: Munro, Orde Quentin; Mariah, Lynette
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 5
• Pages of publication: 598 - 608
• a: 11.667 ± 0.011 Å
• b: 10.803 ± 0.011 Å
• c: 15.868 ± 0.016 Å
• α: 90°
• β: 108.2 ± 0.09°
• γ: 90°
• Cell volume: 1900 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0524
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No