Information card for entry 1504887

Structure parameters

• Formula: C27 H35 N O3
• Calculated formula: C27 H35 N O3
• SMILES: CCCCNC1=C([C@@H](C[C@@](C1)(c1ccccc1)O)c1ccccc1)C(=O)OC(C)(C)C.CCCCNC1=C([C@H](C[C@](C1)(c1ccccc1)O)c1ccccc1)C(=O)OC(C)(C)C
• Title of publication: Two-step stereocontrolled synthesis of densely functionalized cyclic beta-aminoesters containing four stereocenters, based on a new cerium(IV) ammonium nitrate catalyzed sequential three-component reaction.
• Authors of publication: Sridharan, Vellaisamy; Menéndez, J Carlos
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 19
• Pages of publication: 4303 - 4306
• a: 9.5562 ± 0.0004 Å
• b: 9.7397 ± 0.0006 Å
• c: 14.607 ± 0.0009 Å
• α: 102.01 ± 0.03°
• β: 105.5 ± 0.04°
• γ: 103.34 ± 0.03°
• Cell volume: 1220.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1034
• Residual factor for significantly intense reflections: 0.0746
• Weighted residual factors for significantly intense reflections: 0.2126
• Weighted residual factors for all reflections included in the refinement: 0.2422
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No