Information card for entry 2240702

Structure parameters

• Chemical name: 2-[(3<i>S</i>,4<i>S</i>)-4-(Anthracen-9-yl)-1-(4-methoxyphenyl)-2-oxoazetidin-3-yl]-2-aza-2<i>H</i>-phenalene-1,3-dione
• Formula: C36 H24 N2 O4
• Calculated formula: C36 H24 N2 O4
• SMILES: O=C1N([C@@H]([C@H]1N1C(=O)c2cccc3c2c(ccc3)C1=O)c1c2ccccc2cc2ccccc12)c1ccc(OC)cc1.O=C1N([C@H]([C@@H]1N1C(=O)c2cccc3c2c(ccc3)C1=O)c1c2ccccc2cc2ccccc12)c1ccc(OC)cc1
• Title of publication: Crystal structure of 2-[(3<i>S</i>,4<i>S</i>)-4-(anthracen-9-yl)-1-(4-methoxyphenyl)-2-oxoazetidin-3-yl]-2-aza-2<i>H</i>-phenalene-1,3-dione unknown solvate
• Authors of publication: Çelik, Ísmail; Akkurt, Mehmet; Jarrahpour, Aliasghar; Rad, Javad Ameri; Çelik, Ömer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 3
• Pages of publication: o184 - o185
• a: 9.988 ± 0.0001 Å
• b: 29.1281 ± 0.0004 Å
• c: 11.0751 ± 0.0002 Å
• α: 90°
• β: 101.367 ± 0.001°
• γ: 90°
• Cell volume: 3158.89 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.119
• Residual factor for significantly intense reflections: 0.0717
• Weighted residual factors for significantly intense reflections: 0.2176
• Weighted residual factors for all reflections included in the refinement: 0.2416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes