Information card for entry 2209767

Structure parameters

• Chemical name: (4R,5R,9R,10R)-7,13-abietadien-18-yl p-bromobenzoate
• Formula: C27 H35 Br O2
• Calculated formula: C27 H35 Br O2
• SMILES: C1CC[C@]([C@@H]2CC=C3[C@@H]([C@@]12C)CCC(=C3)C(C)C)(COC(=O)c1ccc(cc1)Br)C
• Title of publication: Determination of the absolute configuration of ({-})-abietic acid <i>via</i> its (4<i>R</i>,5<i>R</i>,9<i>R</i>,10<i>R</i>)-7,13-abietadien-18-yl <i>p</i>-bromobenzoate derivative
• Authors of publication: González, Miguel A.; Gil-Gimeno, Maria J.; Blake, Alexander J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3346 - o3347
• a: 9.4486 ± 0.0013 Å
• b: 6.0103 ± 0.0009 Å
• c: 20.616 ± 0.003 Å
• α: 90°
• β: 97.85 ± 0.002°
• γ: 90°
• Cell volume: 1159.8 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0337
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0833
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes