Information card for entry 1518641

Structure parameters

• Formula: C18 H18 N2 O3
• Calculated formula: C18 H18 N2 O3
• SMILES: [C@]123CCC(=O)n4c5ccccc5c([C@@H](C(=O)C1)N(CC2)OC)c34.[C@@]123CCC(=O)n4c5ccccc5c([C@H](C(=O)C1)N(CC2)OC)c34
• 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: 8.2569 ± 0.0007 Å
• b: 11.5402 ± 0.001 Å
• c: 15.727 ± 0.0014 Å
• α: 90°
• β: 102.251 ± 0.001°
• γ: 90°
• Cell volume: 1464.4 ± 0.2 ų
• Cell temperature: 185 ± 2 K
• Ambient diffraction temperature: 185 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No