Information card for entry 1508791

Structure parameters

• Formula: C20 H18 N2 O3
• Calculated formula: C20 H18 N2 O3
• SMILES: Oc1cc2c(c3ncn(c3cc2cc1OC)C)c1ccc(OC)cc1
• Title of publication: Total syntheses of kealiinines a-C.
• Authors of publication: Das, Jayanta; Koswatta, Panduka B.; Jones, J. Daniel; Yousufuddin, Muhammed; Lovely, Carl J.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 24
• Pages of publication: 6210 - 6213
• a: 8.336 ± 0.002 Å
• b: 13.411 ± 0.004 Å
• c: 15.707 ± 0.004 Å
• α: 90°
• β: 112.944 ± 0.011°
• γ: 90°
• Cell volume: 1617 ± 0.8 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: 0.073
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No