Information card for entry 4117119

Structure parameters

• Formula: C20 H30 Br N O6
• Calculated formula: C20 H30 Br N O6
• SMILES: BrCCCC[C@@]1([C@@H]2N([C@@H](CC2)C(=O)OC)C(=O)OC(C)(C)C)OC(=O)C(=C1)C
• Title of publication: Vinylogous Mannich Reactions. The Asymmetric Total Synthesis of (+)-Croomine
• Authors of publication: Stephen F. Martin; Kenneth J. Barr
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1996
• Journal volume: 118
• Pages of publication: 3299 - 3300
• a: 9.343 ± 0.001 Å
• b: 10.124 ± 0.001 Å
• c: 22.733 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2150.3 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.1039
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections: 0.0872
• Weighted residual factors for significantly intense reflections: 0.0725
• Goodness-of-fit parameter for all reflections: 1.031
• Goodness-of-fit parameter for significantly intense reflections: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No