Information card for entry 4021950

Structure parameters

• Formula: C17 H21 Br O5
• Calculated formula: C17 H21 Br O5
• SMILES: Brc1ccc(cc1)C(=O)OC[C@H]1CO[C@@]2(O[C@H](CCC2)C)[C@H]1O
• Title of publication: Comprehensive Study of Okaspirodiol: Characterization, Total Synthesis, and Biosynthesis of a New Metabolite from Streptomyces
• Authors of publication: Tobias Bender; Tim Schuhmann; Jörg Magull; Stephanie Grond; Paultheo von Zezschwitz
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 7125 - 7132
• a: 7.4919 ± 0.0003 Å
• b: 9.0192 ± 0.0003 Å
• c: 49.8755 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3370.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0644
• Weighted residual factors for all reflections included in the refinement: 0.0648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No