Information card for entry 1547063

Structure parameters

• Formula: C32 H25 N3 O4
• Calculated formula: C32 H25 N3 O4
• SMILES: O[C@@H]1[C@@]2(C(=C[C@@H](C1)c1ccc(N(=O)=O)cc1)c1ccccc1)C(=O)N(N=C2c1ccccc1)c1ccccc1
• Title of publication: Organocatalytic Enantioselective Vinylogous Michael-Aldol Cascade for the Synthesis of Spirocyclic Compounds.
• Authors of publication: Mondal, Santigopal; Mukherjee, Subrata; Yetra, Santhivardhana Reddy; Gonnade, Rajesh G.; Biju, Akkattu T.
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 16
• Pages of publication: 4367 - 4370
• a: 9.9278 ± 0.0008 Å
• b: 13.8213 ± 0.0012 Å
• c: 19.0453 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2613.3 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0339
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No