Information card for entry 2214297

Structure parameters

• Chemical name: (3S,5R,8R,9R,10R,13S,14R,17S)-Methyl 3β-acetoxy-17β-chloro-18-oxo-19,20,21,22,29,30-hexanorlupan-28-oate
• Formula: C27 H41 Cl O5
• Calculated formula: C27 H41 Cl O5
• SMILES: C1C[C@@H](C([C@@H]2CC[C@@]3([C@@H]([C@@]12C)CC[C@H]1[C@]3(CC[C@](C1=O)(C(=O)OC)Cl)C)C)(C)C)OC(=O)C
• Title of publication: (3<i>S</i>,5<i>R</i>,8<i>R</i>,9<i>R</i>,10<i>R</i>,13<i>S</i>,14<i>R</i>,17<i>S</i>)-Methyl 3β-acetoxy-17β-chloro-18-oxo-19,20,21,22,29,30-hexanorlupan-28-oate
• Authors of publication: Císařová, Ivana; Kvasnica, Miroslav; Sarek, Jan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3145 - o3145
• a: 11.331 ± 0.003 Å
• b: 6.738 ± 0.001 Å
• c: 16.366 ± 0.003 Å
• α: 90°
• β: 96.275 ± 0.01°
• γ: 90°
• Cell volume: 1242 ± 0.4 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: 0.0467
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes