Information card for entry 1517159

Structure parameters

• Formula: C18 H19 N O3
• Calculated formula: C18 H19 N O3
• SMILES: O1C[C@](c2ccccc2)(C)[C@H](Nc2ccc(OC)cc2)C1=O.O1C[C@@](c2ccccc2)(C)[C@@H](Nc2ccc(OC)cc2)C1=O
• Title of publication: Asymmetric synthesis of quaternary alpha- and beta-amino acids and beta-lactams via proline-catalyzed mannich reactions with branched aldehyde donors.
• Authors of publication: Chowdari, Naidu S.; Suri, Jeff T.; Barbas, 3rd, Carlos F
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 15
• Pages of publication: 2507 - 2510
• a: 9.0468 ± 0.0018 Å
• b: 9.605 ± 0.0019 Å
• c: 10.503 ± 0.002 Å
• α: 76.2 ± 0.03°
• β: 80.02 ± 0.03°
• γ: 65.93 ± 0.03°
• Cell volume: 806.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0757
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1426
• Weighted residual factors for all reflections included in the refinement: 0.154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No