Information card for entry 4024941

Structure parameters

• Formula: C12 H19 N O2
• Calculated formula: C12 H19 N O2
• SMILES: O[C@H]1CCN2[C@H]1[C@H](CCCC2=O)CC=C.O[C@@H]1CCN2[C@@H]1[C@@H](CCCC2=O)CC=C
• 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: 31.564 ± 0.004 Å
• b: 4.7098 ± 0.0006 Å
• c: 15.1845 ± 0.0018 Å
• α: 90°
• β: 101.074 ± 0.003°
• γ: 90°
• Cell volume: 2215.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No