Information card for entry 4101589

Structure parameters

• Formula: C14 H19 Br O4
• Calculated formula: C14 H19 Br O4
• SMILES: Br[C@@H]1CCC(=O)[C@]2(C[C@H]3O[C@@]12[C@@H]1OC(O[C@H]31)(C)C)C
• Title of publication: Synthesis and Structure Revision of Nakiterpiosin
• Authors of publication: Gao, Shuanhu; Wang, Oiaoling; Chen, Chuo
• Journal of publication: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
• Year of publication: 2009
• Journal volume: 131
• Journal issue: 4
• Pages of publication: 1410
• a: 7.2459 ± 0.0004 Å
• b: 8.6833 ± 0.0004 Å
• c: 11.2308 ± 0.0005 Å
• α: 90°
• β: 104.73 ± 0.003°
• γ: 90°
• Cell volume: 683.4 ± 0.06 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0577
• Weighted residual factors for all reflections included in the refinement: 0.0616
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No