Information card for entry 7154028

Structure parameters

• Formula: C28 H37 Cl O7
• Calculated formula: C28 H37 Cl O7
• SMILES: ClCCO[C@H]1OC2=C(CC1)CC([C@@H]1[C@]32CO[C@]2(OC(O[C@H]4[C@]52[C@H]3CC[C@H]4C(=C)C5=O)(C)C)[C@H]1O)(C)C
• Title of publication: ent-Kaurane-based regio- and stereoselective inverse electron demand hetero-Diels-Alder reactions: synthesis of dihydropyran-fused diterpenoids.
• Authors of publication: Ding, Chunyong; Wang, Lili; Chen, Haijun; Wild, Christopher; Ye, Na; Ding, Ye; Wang, Tianzhi; White, Mark A.; Shen, Qiang; Zhou, Jia
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 42
• Pages of publication: 8442 - 8452
• a: 9.4979 ± 0.0008 Å
• b: 13.0601 ± 0.001 Å
• c: 21.0823 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2615.1 ± 0.4 ų
• Cell temperature: 263 K
• Ambient diffraction temperature: 263 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: 0.045
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for all reflections: 0.1271
• Weighted residual factors for significantly intense reflections: 0.1245
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9531
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No