Information card for entry 7161164

Structure parameters

• Chemical name: rel-(1R,5R)-3-amino-1'-benzyl-2'-oxo-4-(3-oxoisobenzofuran-1(3H)-ylidene)-5-phenylspiro[cyclopentane-1,3'-indolin]-2-ene-2-carbonitrile
• Formula: C69 H48 Cl2 N6 O6
• Calculated formula: C68 H46 N6 O6
• Title of publication: Synthesis of Spirooxindoles by Catalytic Tandem Reaction of 2-Arylidene-1,3-indanediones with 2-(2-Oxoindolin-3-yl)malononitriles
• Authors of publication: Guo, Pengxin; Du, Da-Ming
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2026
• a: 9.62338 ± 0.00016 Å
• b: 13.4123 ± 0.0002 Å
• c: 22.2568 ± 0.0003 Å
• α: 86.3536 ± 0.0013°
• β: 87.1743 ± 0.0013°
• γ: 85.7815 ± 0.0013°
• Cell volume: 2856.26 ± 0.07 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1297
• Weighted residual factors for all reflections included in the refinement: 0.1368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No