Information card for entry 1518014

Structure parameters

• Formula: C25 H28 N2 O5
• Calculated formula: C25 H28 N2 O5
• SMILES: C12=CC=CC=C[C@H]1CC1=C(C(=O)N([C@]1(O2)OCC)C(C)(C)C)Cc1ccc(cc1)N(=O)=O.C12=CC=CC=C[C@@H]1CC1=C(C(=O)N([C@@]1(O2)OCC)C(C)(C)C)Cc1ccc(cc1)N(=O)=O
• Title of publication: Multicomponent cascade cycloaddition involving tropone, allenoate, and isocyanide: a rapid access to a 7,6,5-fused tricyclic skeleton.
• Authors of publication: Jia, Shuanglong; Su, Shikuan; Li, Chunju; Jia, Xueshun; Li, Jian
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 21
• Pages of publication: 5604 - 5607
• a: 9.9083 ± 0.0017 Å
• b: 14.668 ± 0.003 Å
• c: 17.891 ± 0.003 Å
• α: 69.407 ± 0.002°
• β: 78.799 ± 0.002°
• γ: 74.676 ± 0.002°
• Cell volume: 2332.7 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0942
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No