Information card for entry 1554503

Structure parameters

• Formula: C22 H21 N O5
• Calculated formula: C22 H21 N O5
• SMILES: O=C(OC)c1c(c(c2cccc(cc12)C(C)C)C=O)/C=C1/C(=O)N(C(=O)C1)C
• Title of publication: Synthesis of azulenophthalimides by phosphine-mediated annulation of 1,2-diformylazulenes with maleimides
• Authors of publication: Shoji, Taku; Araki, Takanori; Iida, Nanami; Miura, Kota; Ohta, Akira; Sekiguchi, Ryuta; Ito, Shunji; Okujima, Tetsuo
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 2
• Pages of publication: 195
• a: 21.2879 ± 0.0007 Å
• b: 7.5138 ± 0.0004 Å
• c: 11.5723 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1851.02 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0612
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No