Information card for entry 4023481

Structure parameters

• Formula: C14 H14 N2 O2
• Calculated formula: C14 H14 N2 O2
• SMILES: O=C1N[C@@H]2c3c(N4[C@H]([C@@H]2C1)CCC4=O)cccc3
• Title of publication: Total Synthesis of (-)-Martinellic Acid via Radical Addition-Cyclization-Elimination Reaction
• Authors of publication: Atsushi Shirai; Okiko Miyata; Norimitsu Tohnai; Mikiji Miyata; David J. Procter; David Sucunza; Takeaki Naito
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 4464 - 4475
• a: 5.297 ± 0.01 Å
• b: 15.04 ± 0.04 Å
• c: 7.486 ± 0.011 Å
• α: 90°
• β: 103.13 ± 0.14°
• γ: 90°
• Cell volume: 581 ± 2 ų
• Cell temperature: 296.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.2606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No