Information card for entry 4128226

Structure parameters

• Formula: C16 H18 N2 O3
• Calculated formula: C16 H18 N2 O3
• SMILES: O=C([C@]1(N[C@@H](Cc2c3c([nH]c12)cccc3)C(=O)OC)C)C
• Title of publication: Total Synthesis of (+)-Arborisidine.
• Authors of publication: Zhou, Zhiyao; Gao, Alison X.; Snyder, Scott A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 19
• Pages of publication: 7715 - 7720
• a: 7.1091 ± 0.0003 Å
• b: 11.7371 ± 0.0004 Å
• c: 9.2881 ± 0.0003 Å
• α: 90°
• β: 110.232 ± 0.001°
• γ: 90°
• Cell volume: 727.18 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No