Information card for entry 1553101

Structure parameters

• Formula: C18 H13 N O2
• Calculated formula: C18 H13 N O2
• SMILES: c1cccc2c1n(c1c2CC(=O)C1=O)Cc1ccccc1
• Title of publication: Concise asymmetric total synthesis of bruceolline J
• Authors of publication: Dethe, Dattatraya H.; Kumar B, Vijay
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2015
• Journal volume: 2
• Journal issue: 5
• Pages of publication: 548
• a: 7.159 ± 0.005 Å
• b: 9.364 ± 0.005 Å
• c: 10.541 ± 0.005 Å
• α: 78.846 ± 0.005°
• β: 82.356 ± 0.005°
• γ: 72.557 ± 0.005°
• Cell volume: 659.3 ± 0.7 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0701
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1428
• Weighted residual factors for all reflections included in the refinement: 0.1585
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No