Information card for entry 7111531

Structure parameters

• Formula: C16 H15 N O
• Calculated formula: C16 H15 N O
• SMILES: n1(c2cccc3c2c(c1)CC1C(=O)C3CCC=1)C
• Title of publication: Bridgehead enolates and bridgehead alkenes in a welwistatin model series
• Authors of publication: Boissel, Valerie; Simpkins, Nigel S.; Bhalay, Gurdip; Blake, Alexander J.; Lewis, William
• Journal of publication: Chemical Communications
• Year of publication: 2009
• Journal issue: 11
• Pages of publication: 1398 - 1400
• a: 9.7651 ± 0.0014 Å
• b: 14.083 ± 0.002 Å
• c: 10.0083 ± 0.0014 Å
• α: 90°
• β: 117.807 ± 0.002°
• γ: 90°
• Cell volume: 1217.4 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0587
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1285
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No