Information card for entry 1518640

Structure parameters

• Formula: C20 H22 N2 O5
• Calculated formula: C20 H22.25 N2 O5
• SMILES: c1ccc2c(c1)N1C(=O)CC[C@]34[C@]1([C@H]2[C@@H]([C@H](C3)O)C(=O)OC)N(CC4)OC.c12ccccc1N1C(=O)CC[C@@]34[C@@]1([C@@H]2[C@H]([C@@H](C3)O)C(=O)OC)N(CC4)OC
• Title of publication: Synthetic Study toward the Misassigned (±)-Tronoharine.
• Authors of publication: Zhong, Xue; Li, You; Zhang, Jing; Han, Fu-She
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 3
• Pages of publication: 720 - 723
• a: 9.272 ± 0.005 Å
• b: 15.087 ± 0.008 Å
• c: 26.669 ± 0.014 Å
• α: 75.828 ± 0.011°
• β: 88.836 ± 0.013°
• γ: 88.885 ± 0.012°
• Cell volume: 3616 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.3073
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 0.781
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No