Information card for entry 1507630

Structure parameters

• Formula: C23 H18 N2 O3
• Calculated formula: C23 H18 N2 O3
• SMILES: O1C(=O)c2c(c3n(cnc3cc2C1)Cc1ccccc1)c1ccc(OC)cc1
• Title of publication: Total synthesis of 7'-desmethylkealiiquinone.
• Authors of publication: Lima, Heather M.; Sivappa, Rasapalli; Yousufuddin, Muhammed; Lovely, Carl J.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 9
• Pages of publication: 2274 - 2277
• a: 10.7151 ± 0.001 Å
• b: 12.2558 ± 0.0012 Å
• c: 13.2521 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1740.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No