Information card for entry 4025126

Structure parameters

• Formula: C22 H29 Br O2
• Calculated formula: C22 H29 Br O2
• SMILES: Brc1c(c2OC(Oc2c2c1C=C1[C@@]2(CCCC1(C)C)C)(C)C)C(C)C
• Title of publication: Efficient Asymmetric Synthesis ofabeo-Abietane-Type Diterpenoids by Using the Intramolecular Heck Reaction
• Authors of publication: Node, Manabu; Ozeki, Minoru; Planas, Loïc; Nakano, Masashi; Takita, Hirofumi; Mori, Daisuke; Tamatani, Shinji; Kajimoto, Tetsuya
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Journal issue: 1
• Pages of publication: 190 - 196
• a: 10.7 ± 0.011 Å
• b: 12.304 ± 0.012 Å
• c: 8.209 ± 0.005 Å
• α: 100.87 ± 0.06°
• β: 101.46 ± 0.06°
• γ: 71.47 ± 0.08°
• Cell volume: 995.1 ± 1.6 ų
• Cell temperature: 133.1 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 2.708
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No