Information card for entry 4109193

Structure parameters

• Formula: C14 H20 N2 O2
• Calculated formula: C14 H20 N2 O2
• SMILES: [C@]12([C@@H]3C(=CN2CCC[C@H]1C3)C(=O)C)C(=O)NCC.[C@@]12([C@H]3C(=CN2CCC[C@@H]1C3)C(=O)C)C(=O)NCC
• Title of publication: The Intramolecular Photometathesis of Pyrroles
• Authors of publication: Luke D. Elliott; Malcolm Berry; Andrew J. Orr-Ewing; Kevin I. Booker-Milburn
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 3078 - 3079
• a: 9.439 ± 0.0019 Å
• b: 14.839 ± 0.003 Å
• c: 18.608 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2606.3 ± 0.9 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: 0.0868
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No