Information card for entry 1545573

Structure parameters

• Formula: C24 H27 N3 O6
• Calculated formula: C24 H27 N3 O6
• SMILES: O=C(OCC)[C@]12[C@]3(N(C(=O)OC)c4c(cccc4)[C@@]3(C#N)CC2)CC[C@@]2(NC(=O)C=C2)C1.O.O=C(OCC)[C@@]12[C@@]3(N(C(=O)OC)c4c(cccc4)[C@]3(C#N)CC2)CC[C@]2(NC(=O)C=C2)C1.O
• Title of publication: Total Synthesis of (±)-Grandilodine B.
• Authors of publication: Wang, Chunyu; Wang, Zhonglei; Xie, Xiaoni; Yao, Xiaotong; Li, Guang; Zu, Liansuo
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 7
• Pages of publication: 1828 - 1830
• a: 10.4886 ± 0.0007 Å
• b: 20.6885 ± 0.0018 Å
• c: 10.5508 ± 0.0007 Å
• α: 90°
• β: 96.517 ± 0.009°
• γ: 90°
• Cell volume: 2274.7 ± 0.3 ų
• Cell temperature: 107.1 K
• Ambient diffraction temperature: 107.1 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: 0.074
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No