Information card for entry 4114591

Structure parameters

• Formula: C15 H18 N2 O2
• Calculated formula: C15 H18 N2 O2
• SMILES: O=C(N)C1([C@@H]2C=CC=C[C@H]1C=C2)C#N.O1CCCC1
• Title of publication: Interplay of Orbital Symmetry and Nonstatistical Dynamics in the Thermal Rearrangements of Bicyclo[n.1.0]polyenes
• Authors of publication: Mayra B. Reyes; Emil B. Lobkovsky; Barry K. Carpenter
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 641 - 651
• a: 6.3516 ± 0.0006 Å
• b: 10.3942 ± 0.001 Å
• c: 10.7314 ± 0.001 Å
• α: 94.207 ± 0.0017°
• β: 96.93 ± 0.0013°
• γ: 102.423 ± 0.0016°
• Cell volume: 683.23 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0697
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for all reflections: 0.1449
• Weighted residual factors for significantly intense reflections: 0.1322
• Goodness-of-fit parameter for all reflections: 0.617
• Goodness-of-fit parameter for all reflections included in the refinement: 0.617
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No