Information card for entry 2007811

Structure parameters

• Chemical name: 3-(dimethylamino)-5,6,7,8,9,10-hexahydro-12,13-dimethoxy-4H-spiro[benzo-1-thia-2 ,5-diazacyclododecene-4,1'-cyclobutan]-6-one 1,1-dioxide dichloromethane solvate (1/1)
• Formula: C21 H31 Cl2 N3 O5 S
• Calculated formula: C21 H31 Cl2 N3 O5 S
• SMILES: COc1cc2c(cc1OC)CCCCC(=O)NC1(/C(=N\S2(=O)=O)N(C)C)CCC1.ClCCl
• Title of publication: 3-(Dimethylamino)-5,6,7,8,9,10-hexahydro-12,13-dimethoxy-4<i>H</i>-spiro[benzo-1-thia-2,5-diazacyclododecene-4,1'-cyclobutan]-6-one 1,1-Dioxide Dichloromethane Solvate (1/1) at 173K
• Authors of publication: Linden, Anthony; Mihova, Tonya R.; Heimgartner, Heinz
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 11
• Pages of publication: 1659 - 1662
• a: 12.112 ± 0.002 Å
• b: 13.46 ± 0.002 Å
• c: 7.946 ± 0.002 Å
• α: 97.72 ± 0.02°
• β: 102.21 ± 0.02°
• γ: 102.98 ± 0.01°
• Cell volume: 1211.1 ± 0.4 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1023
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for all reflections included in the refinement: 0.1608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes