Information card for entry 1503111

Structure parameters

• Formula: C16 H19 N O3
• Calculated formula: C16 H21 N O3
• SMILES: O1C2(OCC(C1)(C)C)[C@@H]1[C@]32[C@H](C=C[C@H]1C#N)CC[C@@H]3O.O1C2(OCC(C1)(C)C)[C@H]1[C@@]32[C@@H](C=C[C@@H]1C#N)CC[C@H]3O
• Title of publication: Intramolecular Diels-Alder reactions of cyclopropenone ketals.
• Authors of publication: Patel, Paresma R.; Boger, Dale L.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 15
• Pages of publication: 3540 - 3543
• a: 19.271 ± 0.004 Å
• b: 9.716 ± 0.0019 Å
• c: 17.52 ± 0.004 Å
• α: 90°
• β: 117.04 ± 0.03°
• γ: 90°
• Cell volume: 2921.8 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0732
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No