Information card for entry 2231249

Structure parameters

• Common name: (2a<i>R</i>,2b<i>R</i>)-6-(1-Hydroxypropan-2-yl)-2a,2b-diphenyl-2a,2b,6,7- tetrahydro-5<i>H</i>-2,3,4a,6,7a-pentaazacyclopenta[<i>cd</i>]indene- 1,4(2<i>H</i>,3<i>H</i>)-dithione
• Chemical name: (4<i>R</i>,11<i>R</i>)-9-(1-hydroxypropan-2-yl)-4,11-diphenyl-1,3,5,7,9- pentaazatricyclo[5.3.1.0^4,11^]undecane-2,6-dithione
• Formula: C21 H23 N5 O S2
• Calculated formula: C21 H23 N5 O S2
• SMILES: C1N(CN2C(=S)NC3(C2(c2ccccc2)N1C(=S)N3)c1ccccc1)[C@H](CO)C
• Title of publication: (4<i>R</i>,11<i>R</i>)-9-(1-hydroxypropan-2-yl)-4,11-diphenyl-1,3,5,7,9-pentaazatricyclo[5.3.1.0^4,11^]undecane-2,6-dithione
• Authors of publication: Wang, Meng; Wang, Jungang; Xiang, Jiacheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o2060
• a: 9.003 ± 0.0009 Å
• b: 12.6382 ± 0.0013 Å
• c: 18.583 ± 0.0002 Å
• α: 90°
• β: 100.169 ± 0.002°
• γ: 90°
• Cell volume: 2081.2 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0594
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1293
• Weighted residual factors for all reflections included in the refinement: 0.1332
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes