Information card for entry 7150852

Structure parameters

• Common name: Di-tert-butyl 2,6-di((E)-4-isopropylbenzylidene)-4-cyano-4- phenyl-1,7-heptanedioate
• Chemical name: Di-tert-butyl 2,6-di[(E)-4-isopropylbenzylidene]- 4-cyano-4-phenyl-1,7-heptanedioate
• Formula: C42 H51 N O4
• Calculated formula: C42 H51 N O4
• SMILES: O=C(OC(C)(C)C)/C(=C/c1ccc(C(C)C)cc1)CC(CC(=C\c1ccc(C(C)C)cc1)/C(=O)OC(C)(C)C)(c1ccccc1)C#N
• Title of publication: Simple and facile synthesis of tetralone-spiro-glutarimides and spiro-bisglutarimides from Baylis‒Hillman acetates
• Authors of publication: Basavaiah, Deevi; Reddy, Raju Jannapu
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 6
• Pages of publication: 1034 - 1039
• a: 11.799 ± 0.002 Å
• b: 14.9 ± 0.003 Å
• c: 21.767 ± 0.004 Å
• α: 90°
• β: 98.298 ± 0.003°
• γ: 90°
• Cell volume: 3786.7 ± 1.2 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.097
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1491
• Weighted residual factors for all reflections included in the refinement: 0.1687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No