Information card for entry 2225159

Structure parameters

• Chemical name: 4'-Bromobutyl <i>ent</i>-16-oxobeyeran-19-oate
• Formula: C24 H37 Br O3
• Calculated formula: C24 H37 Br O3
• SMILES: BrCCCCOC(=O)[C@@]1(CCC[C@]2([C@@H]3CC[C@@]4(C(=O)C[C@@]3(CC[C@H]12)C4)C)C)C
• Title of publication: 4'-Bromobutyl <i>ent</i>-16-oxobeyeran-19-oate
• Authors of publication: Chen, Junqing; Zha, Xiaoming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o607
• a: 7.4335 ± 0.001 Å
• b: 9.7732 ± 0.0014 Å
• c: 30.92 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2246.3 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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 all reflections: 0.0666
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes