Information card for entry 1512034

Structure parameters

• Formula: C19 H19 Cl3 N2 O4
• Calculated formula: C19 H19 Cl3 N2 O4
• SMILES: Cl[C@@H]1[C@@]23[C@](OCC3)(N(c3c2cccc3)C(=O)OCC)[C@H]2NC(=O)C(Cl)(Cl)[C@@H]1C2.Cl[C@H]1[C@]23[C@@](OCC3)(N(c3c2cccc3)C(=O)OCC)[C@@H]2NC(=O)C(Cl)(Cl)[C@H]1C2
• Title of publication: An approach to the skeleton of aspidophylline a.
• Authors of publication: Li, Qi; Li, Guang; Ma, Shaobo; Feng, Pengju; Shi, Yian
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 11
• Pages of publication: 2601 - 2603
• a: 9.611 ± 0.002 Å
• b: 27.655 ± 0.008 Å
• c: 7.103 ± 0.003 Å
• α: 90°
• β: 96.212 ± 0.004°
• γ: 90°
• Cell volume: 1876.8 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0508
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No