Information card for entry 4114590

Structure parameters

• Formula: C11 H10 N2 O
• Calculated formula: C11 H10 N2 O
• SMILES: O=C(N)C1([C@H]2C=CC=CC=C[C@@H]12)C#N
• 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: 15.675 ± 0.003 Å
• b: 8.651 ± 0.002 Å
• c: 7.163 ± 0.0014 Å
• α: 90°
• β: 99.38 ± 0.03°
• γ: 90°
• Cell volume: 958.3 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for all reflections: 0.1357
• Weighted residual factors for significantly intense reflections: 0.1279
• Goodness-of-fit parameter for all reflections: 1.032
• Goodness-of-fit parameter for significantly intense reflections: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No