Information card for entry 2210799

Structure parameters

• Chemical name: 7-(Piperidin-1-yl)-2-propyl-4-oxa-5-thia-1,6,7a-triazaindene 5,5-dioxide
• Formula: C12 H18 N4 O3 S
• Calculated formula: C12 H18 N4 O3 S
• SMILES: c12cc(CCC)nn1C(=NS(=O)(=O)O2)N1CCCCC1
• Title of publication: 7-(Piperidin-1-yl)-2-propyl-4-oxa-5-thia-1,6,7a-triazaindene 5,5-dioxide, a derivative of a new ring system
• Authors of publication: Liepa, Andris J.; Jahangiri, Saba; Fallon, Gary D.; Forsyth, Craig M.; Warden, Andrew C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4470 - o4472
• a: 9.6834 ± 0.0001 Å
• b: 11.9792 ± 0.0002 Å
• c: 13.5579 ± 0.0002 Å
• α: 82.82 ± 0.001°
• β: 69.571 ± 0.001°
• γ: 68.184 ± 0.001°
• Cell volume: 1368.22 ± 0.04 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.085
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes