Information card for entry 7129541

Structure parameters

• Formula: C28 H20 Cl2 N2 O2
• Calculated formula: C28 H20 Cl2 N2 O2
• SMILES: C12=C(c3c(CC1)cccc3)c1c(Cl)ncnc1[C@@]12C(=C([C@](C1=O)(C)Cc1ccccc1)Cl)C=O.C12=C(c3c(CC1)cccc3)c1c(Cl)ncnc1[C@]12C(=C([C@@](C1=O)(C)Cc1ccccc1)Cl)C=O
• 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: 12.4644 ± 0.0007 Å
• b: 11.8934 ± 0.0006 Å
• c: 15.4819 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2295.1 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0524
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No