Information card for entry 7151745

Structure parameters

• Formula: C11 H13 N3 O9 S
• Calculated formula: C11 H13 N3 O9 S
• SMILES: C(=O)(CC[S+](C)C)[O-].Oc1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O
• Title of publication: Structure and unimolecular chemistry of protonated sulfur betaines, (CH3)2S(+)(CH2)(n)CO2H (n = 1 and 2).
• Authors of publication: Yoo, Ellie Jung-Hwa; Feketeová, Linda; Khairallah, George N.; White, Jonathan M.; O'Hair, Richard A J
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 8
• Pages of publication: 2751 - 2759
• a: 7.3627 ± 0.0009 Å
• b: 9.589 ± 0.0009 Å
• c: 11.7822 ± 0.0019 Å
• α: 69.895 ± 0.012°
• β: 73.702 ± 0.012°
• γ: 79.988 ± 0.009°
• Cell volume: 746.99 ± 0.18 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.1143
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 0.777
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No