Information card for entry 7129540

Structure parameters

• Formula: C27 H24 N2 O3
• Calculated formula: C27 H24 N2 O3
• SMILES: c1(ccc2c(c1)C1[C@@H](CC2)[C@]2(C(C=1C#N)=N)CC(=O)[C@](C2=O)(C)Cc1ccccc1)OC
• Title of publication: Diastereoselective access to [4,4]-carbospirocycles: governance of thermodynamic enolates with organocatalyst in vinylogous cascade annulation
• Authors of publication: Bhajammanavar, Vinod; Mallik, Sumitava; Choutipalli, Venkata Surya Kumar; Subramanian, Venkatesan; Baidya, Mahiuddin
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 9.7603 ± 0.0004 Å
• b: 7.2351 ± 0.0003 Å
• c: 15.8107 ± 0.0006 Å
• α: 90°
• β: 92.465 ± 0.001°
• γ: 90°
• Cell volume: 1115.47 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0536
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1314
• Weighted residual factors for all reflections included in the refinement: 0.1386
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No