Information card for entry 2016737

Structure parameters

• Chemical name: 4''-cyano-7,7''-dimethoxy-3',6'-dioxodispiro[indane-2,2'-piperazine- 5',2''-indane]-4-carboxamide methanol solvate
• Formula: C25 H26 N4 O6
• Calculated formula: C24 H22 N4 O5
• SMILES: O=C1N[C@]2(C(=O)N[C@]31Cc1c(OC)ccc(c1C3)C(=O)N)Cc1c(OC)ccc(c1C2)C#N
• Title of publication: (<i>S</i>,<i>S</i>)-4''-Cyano-7,7''-dimethoxy-3',6'-dioxodispiro[indane-2,2'-piperazine-5',2''-indane]-4-carboxamide methanol solvate: interrupting the amide-to-amide hydrogen-bonded tape
• Authors of publication: Jagadish, Bhumasamudram; Carducci, Michael D.; Dawson, Alice; Nichol, Gary S.; Mash, Eugene A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o431 - o433
• a: 9.6409 ± 0.0007 Å
• b: 10.4629 ± 0.0008 Å
• c: 25.5588 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2578.2 ± 0.3 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes