Information card for entry 4028438

Structure parameters

• Formula: C22 H28 Br N O2
• Calculated formula: C22 H28 Br N O2
• SMILES: Brc1ccc(cc1)NC(=O)O[C@H]1C(C[C@H]2[C@@H]1C[C@@H]1[C@]2(C(=C)CC1)C)(C)C.Brc1ccc(cc1)NC(=O)O[C@@H]1C(C[C@@H]2[C@H]1C[C@H]1[C@@]2(C(=C)CC1)C)(C)C
• Title of publication: Formal Homoiodo Allylsilane Annulations: Dual Total Syntheses of (\±)-Hirsutene and (\±)-Capnellene
• Authors of publication: Shou-Jie Shen; Wei-Dong Z. Li
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 7112 - 7120
• a: 11.002 ± 0.004 Å
• b: 24.264 ± 0.008 Å
• c: 9.485 ± 0.003 Å
• α: 90°
• β: 123.324 ± 0.014°
• γ: 90°
• Cell volume: 2115.7 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0605
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0692
• Weighted residual factors for all reflections included in the refinement: 0.0766
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No