Information card for entry 4027279

Structure parameters

• Formula: C16 H20 O5
• Calculated formula: C16 H20 O5
• SMILES: c1c(cc(c2C(=O)O[C@@H](Cc12)C[C@H]1CCC[C@@H](C)O1)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: 7.876 ± 0.002 Å
• b: 11.589 ± 0.003 Å
• c: 16.392 ± 0.004 Å
• α: 90°
• β: 103.375 ± 0.002°
• γ: 90°
• Cell volume: 1455.6 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0676
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No