Information card for entry 1552000

Structure parameters

• Formula: C29 H39 N O4
• Calculated formula: C29 H39 N O4
• SMILES: N1(C(=O)O[C@H]([C@@](C1=C)(CC)CCCCCC)c1ccc(OC)cc1)[C@H](CO)Cc1ccccc1
• Title of publication: A unique approach to aldol products for the creation of all-carbon quaternary stereocentres
• Authors of publication: Jaya Prakash Das; Helena Chechik; Ilan Marek
• Journal of publication: Nature Chemistry
• Year of publication: 2009
• Journal volume: 1
• Pages of publication: 128 - 132
• a: 10.136 ± 0.002 Å
• b: 11.062 ± 0.002 Å
• c: 24.411 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2737.1 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.112
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No