Information card for entry 4024942

Structure parameters

• Formula: C18 H31 N O2
• Calculated formula: C18 H31 N O2
• SMILES: O=C1N2[C@@H]([C@H](CCC1)CC=C)[C@@H](O)C[C@@H]2CCCCCC.O=C1N2[C@H]([C@@H](CCC1)CC=C)[C@H](O)C[C@H]2CCCCCC
• Title of publication: One-Pot Synthesis of Lactams Using Domino Reactions: Combination of Schmidt Reaction with Sakurai and Aldol Reactions
• Authors of publication: Chan Woo Huh; Gagandeep K. Somal; Christopher E. Katz; Huaxing Pei; Yibin Zeng; Justin T. Douglas; Jeffrey Aubé
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 7618 - 7626
• a: 25.633 ± 0.005 Å
• b: 8.8841 ± 0.0017 Å
• c: 15.847 ± 0.003 Å
• α: 90°
• β: 107.075 ± 0.004°
• γ: 90°
• Cell volume: 3449.8 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1036
• Residual factor for significantly intense reflections: 0.087
• Weighted residual factors for significantly intense reflections: 0.2315
• Weighted residual factors for all reflections included in the refinement: 0.2372
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No