Information card for entry 4024943

Structure parameters

• Formula: C14 H23 N O2
• Calculated formula: C14 H23 N O2
• SMILES: O=C1N2[C@@H]([C@H](CCC1)CC=C)[C@@H](O)C(C2)(C)C.O=C1N2[C@H]([C@@H](CCC1)CC=C)[C@H](O)C(C2)(C)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: 9.5311 ± 0.0005 Å
• b: 15.1592 ± 0.0009 Å
• c: 18.926 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2734.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No