Information card for entry 1520425

Structure parameters

• Formula: C10 H15 N3 O2 S
• Calculated formula: C10 H15 N3 O2 S
• SMILES: c1cccc(n1)N1CCN(CC1)S(=O)(=O)C
• Title of publication: C10H15N3O2S
• Authors of publication: Spencer, John; Patel, Hiren; Callear, Samantha K.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2009
• Pages of publication: 645
• a: 20.4469 ± 0.0013 Å
• b: 5.6971 ± 0.0003 Å
• c: 9.6808 ± 0.0005 Å
• α: 90°
• β: 93.743 ± 0.004°
• γ: 90°
• Cell volume: 1125.29 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1461
• Residual factor for significantly intense reflections: 0.0876
• Weighted residual factors for significantly intense reflections: 0.149
• Weighted residual factors for all reflections included in the refinement: 0.176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No