Information card for entry 1547860

Structure parameters

• Formula: C30.16 H25.33 Cl0.33 N O2
• Calculated formula: C30.167 H25.334 Cl0.334 N O2
• SMILES: ClCCl.O=C1N(c2c([C@@]31Cc1cc(c(cc1[C@H]3c1ccccc1)CO)c1ccccc1)cccc2)C
• Title of publication: Organocatalytic Enantioselective Michael-Michael-Michael-Aldol Condensation Reactions: Control of Six Stereocenters in a Quadruple-Cascade Asymmetric Synthesis of Polysubstituted Spirocyclic Oxindoles.
• Authors of publication: Chaudhari, Prakash D.; Hong, Bor-Cherng; Lee, Gene-Hsiang
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 22
• Pages of publication: 6112 - 6115
• a: 26.4511 ± 0.0004 Å
• b: 26.4511 ± 0.0004 Å
• c: 11.7055 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7092.64 ± 0.19 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.0329
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No