Information card for entry 4133657

Structure parameters

• Formula: C20 H26 N2 O2
• Calculated formula: C20 H26 N2 O2
• SMILES: O=C1[C@@H]2C=C(C[C@@H]3NC[C@@H](N(C)C3)Cc3ccc(OC)c2c3)CC1
• Title of publication: Concise Total Synthesis of Herqulines B and C.
• Authors of publication: He, Chi; Stratton, Thomas P.; Baran, Phil S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 1
• Pages of publication: 29 - 32
• a: 19.5192 ± 0.0004 Å
• b: 19.5192 ± 0.0004 Å
• c: 8.5136 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2809.1 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.0283
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No