Information card for entry 4508108

Structure parameters

• Formula: C27.5 H33 N3 O3
• Calculated formula: C25 H27 N3 O3
• SMILES: CCCCC.O1N([C@@H]2[C@H]([C@@H]1C)C(=O)N1CCc3c4cccc(c4[nH]c3[C@@H]1C2)c1cc(OC)ccc1)C.O1N([C@H]2[C@@H]([C@H]1C)C(=O)N1CCc3c4cccc(c4[nH]c3[C@H]1C2)c1cc(OC)ccc1)C
• Title of publication: Multicomponent Assembly Processes for the Synthesis of DiverseYohimbineandCorynantheAlkaloid Analogues
• Authors of publication: Granger, Brett A.; Wang, Zhiqian; Kaneda, Kyosuke; Fang, Zhenglai; Martin, Stephen F.
• Journal of publication: ACS Combinatorial Science
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 7
• Pages of publication: 379
• a: 13.2429 ± 0.001 Å
• b: 15.8911 ± 0.0011 Å
• c: 22.1933 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4670.5 ± 0.6 ų
• Cell temperature: 176 ± 2 K
• Ambient diffraction temperature: 176 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1113
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.1599
• Weighted residual factors for all reflections included in the refinement: 0.1709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.204
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No