Information card for entry 4023993

Structure parameters

• Formula: C12 H22 N2 O4 S
• Calculated formula: C12 H22 N2 O4 S
• SMILES: S=C(NC(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C
• Title of publication: Unexpected Reactivity of the 9-Aminoacridine Chromophore in Guanidylation Reactions
• Authors of publication: Zhidong Ma; Cynthia S. Day; Ulrich Bierbach
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 5387 - 5390
• a: 10.6146 ± 0.0017 Å
• b: 14.791 ± 0.002 Å
• c: 11.0425 ± 0.0017 Å
• α: 90°
• β: 116.943 ± 0.002°
• γ: 90°
• Cell volume: 1545.5 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0642
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No