Information card for entry 1545965

Structure parameters

• Formula: C24 H25 N3 O5
• Calculated formula: C24 H25 N3 O5
• SMILES: O(C(=O)C1=C([C@]2(c3c(N(CC2)C(=O)OC)cccc3)C#N)CC[C@@]2(NC(=O)C=C2)C1)CC.O(C(=O)C1=C([C@@]2(c3c(N(CC2)C(=O)OC)cccc3)C#N)CC[C@]2(NC(=O)C=C2)C1)CC
• 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: 11.0916 ± 0.0006 Å
• b: 8.5446 ± 0.0004 Å
• c: 23.4141 ± 0.0013 Å
• α: 90°
• β: 95.772 ± 0.006°
• γ: 90°
• Cell volume: 2207.8 ± 0.2 ų
• Cell temperature: 107.3 K
• Ambient diffraction temperature: 107.3 K
• Number of distinct elements: 4
• 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: 0.069
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No