Information card for entry 4028179

Structure parameters

• Formula: C13 H9 N O3
• Calculated formula: C13 H9 N O3
• SMILES: O=C1N(C(=O)c2c1cccc2)[C@H]1CC(=O)C=C1
• Title of publication: Enantioselective Synthesis of 4-Heterosubstituted Cyclopentenones
• Authors of publication: Kathrin Ulbrich; Peter Kreitmeier; Tirayut Vilaivan; Oliver Reiser
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 4202 - 4206
• a: 8.379 ± 0.0001 Å
• b: 9.797 ± 0.0001 Å
• c: 12.862 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1055.83 ± 0.02 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0325
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No