Information card for entry 1518015

Structure parameters

• Formula: C25 H29 N O3
• Calculated formula: C25 H29 N O3
• SMILES: [C@H]12C=CC=CC=C1O[C@@]1(C(=C(C(=O)N1C(C)(C)C)Cc1ccccc1)C2)OCC.[C@@H]12C=CC=CC=C1O[C@]1(C(=C(C(=O)N1C(C)(C)C)Cc1ccccc1)C2)OCC
• 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: 9.75 ± 0.02 Å
• b: 10.13 ± 0.03 Å
• c: 11.93 ± 0.03 Å
• α: 102.05 ± 0.03°
• β: 97.02 ± 0.03°
• γ: 99.45 ± 0.03°
• Cell volume: 1122 ± 5 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: 0.0552
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1319
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No