Information card for entry 1506913

Structure parameters

• Formula: C13 H19 N O2
• Calculated formula: C13 H19 N O2
• SMILES: [C@]123N(C(=O)CCC[C@H]1CC(=O)CC2)CCC3.[C@@]123N(C(=O)CCC[C@@H]1CC(=O)CC2)CCC3
• Title of publication: Domino reactions that combine an azido-Schmidt ring expansion with the Diels-Alder reaction.
• Authors of publication: Zeng, Yibin; Reddy, D. Srinivasa; Hirt, Erin; Aubé, Jeffrey
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 26
• Pages of publication: 4993 - 4995
• a: 7.9045 ± 0.0012 Å
• b: 8.5305 ± 0.0012 Å
• c: 9.0461 ± 0.0014 Å
• α: 85.166 ± 0.004°
• β: 66.051 ± 0.003°
• γ: 84.758 ± 0.004°
• Cell volume: 554.38 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.044
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No