Information card for entry 4101506

Structure parameters

• Formula: C31 H33 N2 O5
• Calculated formula: C31 H33 N2 O5
• SMILES: c1ccc2c(c1)c(ccn2)C(=O)[C@H]1C[C@@H]2CC[NH+]1C[C@@H]2C#C.O=C([O-])[C@@]12[C@@H](C(=C(C)C)CC1)[C@@H](OC2=O)C
• Title of publication: Enantioselective total synthesis of (+)- and (-)-nigellamine A2.
• Authors of publication: Bian, Jianwei; Van Wingerden, Matthew; Ready, Joseph M
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 23
• Pages of publication: 7428 - 7429
• a: 8.878 ± 0.007 Å
• b: 12.732 ± 0.004 Å
• c: 25.155 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2843 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1446
• Residual factor for significantly intense reflections: 0.0716
• Weighted residual factors for significantly intense reflections: 0.1533
• Weighted residual factors for all reflections included in the refinement: 0.1883
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No