Information card for entry 7157915

Structure parameters

• Formula: C13 H25 N3 O8 S2
• Calculated formula: C13 H25 N3 O8 S2
• SMILES: [NH3+]c1c(O)ccc(c1)C1=[NH+]CCCCN1.S(=O)(=O)([O-])C.S(=O)(=O)([O-])C.O
• Title of publication: Amidino substituted 2-aminophenols: biologically important building blocks for the amidino-functionalization of 2-substituted benzoxazoles.
• Authors of publication: Ptiček, Lucija; Hok, Lucija; Grbčić, Petra; Topić, Filip; Cetina, Mario; Rissanen, Kari; Pavelić, Sandra Kraljević; Vianello, Robert; Racané, Livio
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 12
• Pages of publication: 2784 - 2793
• a: 9.3183 ± 0.0007 Å
• b: 9.8382 ± 0.0007 Å
• c: 11.2711 ± 0.0008 Å
• α: 78.16 ± 0.006°
• β: 78.258 ± 0.006°
• γ: 73.277 ± 0.006°
• Cell volume: 956.95 ± 0.13 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0505
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No