Information card for entry 1555450

Structure parameters

• Formula: C24 H36 O4
• Calculated formula: C24 H36 O4
• SMILES: O(C)C(=O)[C@@H]1[C@]2(C[C@H](OC(=O)[C@H]2C1)[C@@]1([C@H]2CCCC(=C)[C@@]2(CC[C@H]1C)C)C)C
• Title of publication: Scopariusicides, Novel Unsymmetrical Cyclobutanes: Structural Elucidation and Concise Synthesis by a Combination of Intermolecular [2 + 2] Cycloaddition and C-H Functionalization.
• Authors of publication: Zhou, Min; Li, Xing-Ren; Tang, Jian-Wei; Liu, Yang; Li, Xiao-Nian; Wu, Bin; Qin, Hong-Bo; Du, Xue; Li, Li-Mei; Wang, Wei-Guang; Pu, Jian-Xin; Sun, Han-Dong
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 24
• Pages of publication: 6062 - 6065
• a: 11.623 ± 0.003 Å
• b: 7.3026 ± 0.0016 Å
• c: 12.673 ± 0.003 Å
• α: 90°
• β: 95.271 ± 0.003°
• γ: 90°
• Cell volume: 1071.1 ± 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: 0.0631
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1163
• 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