Information card for entry 1515978

Structure parameters

• Formula: C18 H22 Br N O5
• Calculated formula: C18 H22 Br N O5
• SMILES: BrC1=C[C@H]2[C@H](CC1=O)CC[C@]1(N(=O)=O)[C@@H]2CC[C@]2([C@]1(O)CCC2=O)C
• Title of publication: One-pot organocatalytic enantioselective Michael-Michael-aldol-Henry reaction cascade. A facile entry to the steroid system with six contiguous stereogenic centers.
• Authors of publication: Jhuo, Dai-Huei; Hong, Bor-Cherng; Chang, Chun-Wei; Lee, Gene-Hsiang
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 10
• Pages of publication: 2724 - 2727
• a: 18.9352 ± 0.0009 Å
• b: 29.3697 ± 0.0013 Å
• c: 6.2956 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3501.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0711
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No