Information card for entry 4024940

Structure parameters

• Formula: C15 H27 N O2
• Calculated formula: C15 H27 N O2
• SMILES: O=C1N2[C@H](CCCC1)[C@H](O)C[C@H]2CCCCCC.O=C1N2[C@@H](CCCC1)[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: 11.2331 ± 0.001 Å
• b: 14.3356 ± 0.0012 Å
• c: 9.022 ± 0.0008 Å
• α: 90°
• β: 90.67 ± 0.002°
• γ: 90°
• Cell volume: 1452.7 ± 0.2 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: 0.0697
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1312
• Weighted residual factors for all reflections included in the refinement: 0.1399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No