Information card for entry 1519312

Structure parameters

• Formula: C21 H21 N O3
• Calculated formula: C21 H21 N O3
• SMILES: O=C1N(c2c(c3c1cccc3)cccc2)CC#CC(OCC)OCC
• Title of publication: 5-(4,4-Diethoxybut-2-yn-1-yl)phenanthridin-6(5H)-one
• Authors of publication: Gelbrich, Thomas; Le Strat, Frederic; Harrowven, David C; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2001
• Pages of publication: 400
• a: 25.85 ± 0.003 Å
• b: 4.6425 ± 0.0007 Å
• c: 16.978 ± 0.003 Å
• α: 90°
• β: 123.95 ± 0.03°
• γ: 90°
• Cell volume: 1690.2 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1127
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No