Information card for entry 2206226

Structure parameters

• Chemical name: 6a-Methyl-7-phenylsulfonyl-6-phenylsulfonylmethyl-7,7a-dihydro-6aH- cyclopropa[d][1,2,3]triazolo[4,3-b]pyridazine:acetone solvate 2:1
• Formula: C21.5 H21 N4 O4.5 S2
• Calculated formula: C21.5 H21 N4 O4.5 S2
• SMILES: n1ncn2N=C([C@]3([C@@H](c12)[C@@H]3S(=O)(=O)c1ccccc1)C)CS(=O)(=O)c1ccccc1.O=C(C)C.n1ncn2N=C([C@@]3([C@H](c12)[C@H]3S(=O)(=O)c1ccccc1)C)CS(=O)(=O)c1ccccc1.O=C(C)C
• Title of publication: 6a-Methyl-7-phenylsulfonyl-6-phenylsulfonylmethyl-7,7a-dihydro-6a<i>H</i>-cyclopropa[<i>d</i>][1,2,3]triazolo[4,3-<i>b</i>]pyridazine acetone hemisolvate
• Authors of publication: Anna Katrusiak; Andrzej Katrusiak
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o2142 - o2144
• a: 28.242 ± 0.006 Å
• b: 9.5962 ± 0.0019 Å
• c: 21.108 ± 0.004 Å
• α: 90°
• β: 127.74 ± 0.03°
• γ: 90°
• Cell volume: 4524 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2284
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.1207
• Goodness-of-fit parameter for all reflections included in the refinement: 0.902
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes