Information card for entry 7155021

Structure parameters

• Chemical name: dimethyl 2,3-dicyano-1',3'-dioxo-1',3'-dihydrospiro[cyclopropane-1,2'-indene]-2,3-dicarboxylate
• Formula: C17 H10 N2 O6
• Calculated formula: C17 H10 N2 O6
• SMILES: O=C1C2(C(=O)c3ccccc13)[C@]([C@@]2(C#N)C(=O)OC)(C#N)C(=O)OC.O=C1C2(C(=O)c3ccccc13)[C@@]([C@]2(C#N)C(=O)OC)(C#N)C(=O)OC
• Title of publication: Synthesis of novel polycyano-containing organic ligands via double carbanion cleavage of 1',3'-dioxo-1',3'-dihydrospiro[cyclopropane-1,2'-indene] derivatives.
• Authors of publication: Karpov, S. V.; Kaukov, Ya S.; Grigor'ev, A. A.; Nasakin, O. E.; Kaukova, O. V.; Tafeenko, V. A.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 15
• Pages of publication: 3758 - 3764
• a: 16.925 ± 0.0003 Å
• b: 17.9908 ± 0.0005 Å
• c: 10.9836 ± 0.0004 Å
• α: 90°
• β: 106.315 ± 0.003°
• γ: 90°
• Cell volume: 3209.77 ± 0.17 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0739
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1386
• Weighted residual factors for all reflections included in the refinement: 0.1465
• Goodness-of-fit parameter for all reflections included in the refinement: 0.911
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No