Information card for entry 1555631

Structure parameters

• Formula: C24 H30 O3
• Calculated formula: C24 H30 O3
• SMILES: O=C(C)C1=CC[C@@]2([C@@]1(CC(=O)[C@@]1([C@H]2CC=C2[C@H]1CC(=O)C(=C2C)C)C)C)C
• Title of publication: Synthesis of a Small-Molecule Library with Skeletal Diversity from Hemslecin A via the Reaction-Discovery Strategy.
• Authors of publication: Ren, Jian; Shi, Xin; Li, Xiao-Nian; Li, Lai-Wei; Su, Jia; Shao, Li-Dong; Zhao, Qin-Shi
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 16
• Pages of publication: 3948 - 3951
• a: 6.2298 ± 0.0014 Å
• b: 12.745 ± 0.003 Å
• c: 12.605 ± 0.003 Å
• α: 90°
• β: 99.799 ± 0.003°
• γ: 90°
• Cell volume: 986.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No