Information card for entry 4027277

Structure parameters

• Formula: C16 H20 O5
• Calculated formula: C16 H20 O5
• SMILES: c1(cc(cc2C[C@H](C[C@H]3CCC[C@H](C)O3)OC(=O)c12)O)O
• Title of publication: Asymmetric Total Synthesis of Cladosporin and Isocladosporin
• Authors of publication: Huaiji Zheng; Changgui Zhao; Bowen Fang; Peng Jing; Juan Yang; Xingang Xie; Xuegong She
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 5656 - 5663
• a: 8.06 ± 0.004 Å
• b: 8.06 ± 0.004 Å
• c: 45.41 ± 0.03 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2950 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0904
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1329
• Weighted residual factors for all reflections included in the refinement: 0.1517
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No