Information card for entry 4022602

Structure parameters

• Formula: C14 H15 N O2
• Calculated formula: C14 H15 N O2
• SMILES: C1(=O)[C@]2(C[C@H]3[C@](c4ccccc4)(N2CC3)O1)C.C1(=O)[C@@]2(C[C@@H]3[C@@](c4ccccc4)(N2CC3)O1)C
• Title of publication: Effect of Substitution on the Intramolecular 1,3-Dipolar Cycloaddition of Alkene Tethered Münchnones
• Authors of publication: Guillaume Bélanger; Myriam April; Étienne Dauphin; Stéphanie Roy
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 1104 - 1111
• a: 6.362 ± 0.003 Å
• b: 16.675 ± 0.007 Å
• c: 10.895 ± 0.005 Å
• α: 90°
• β: 94.64 ± 0.04°
• γ: 90°
• Cell volume: 1152 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No