Information card for entry 7110956

Structure parameters

• Chemical name: 3-bromobarekoxide
• Formula: C20 H33 Br O
• Calculated formula: C20 H33 Br O
• SMILES: Br[C@H]1CC[C@@]2([C@@H]3[C@@](CC[C@H]2C1(C)C)(C[C@H]1O[C@]1(CC3)C)C)C
• Title of publication: 3-Bromobarekoxide, an unusual diterpene from Laurencia luzonensis
• Authors of publication: Kuniyoshi, Masayuki; Marma, Mong S.; Higa, Tatsuo; Bernardinelli, Gérald; Jefford, Charles W.
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 13
• Pages of publication: 1155
• a: 7.6677 ± 0.0006 Å
• b: 11.419 ± 0.001 Å
• c: 21.001 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1838.8 ± 0.2 ų
• Cell temperature: 200 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for all reflections included in the refinement: 0.03
• Goodness-of-fit parameter for all reflections included in the refinement: 2.669
• Diffraction radiation wavelength: 1.54183 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No