Information card for entry 7150324

Structure parameters

• Formula: C29 H26 N4 O5
• Calculated formula: C29 H26 N4 O5
• SMILES: o1c(c(NC(=O)/C(=C(\O)C)C#N)c2cc(ccc12)C(=C/C(=O)N(CC)CC)/C)C(=O)c1ccc(cc1)C#N
• Title of publication: Syntheses of 3-acetoacetylaminobenzo[b]furan derivatives having cysteinyl leukotriene 2 receptor antagonistic activity.
• Authors of publication: Ando, Kumiko; Tsuji, Eriko; Ando, Yuko; Kuwata, Noriko; Kunitomo, Jun-Ichi; Yamashita, Masayuki; Ohta, Shunsaku; Kohno, Shigekatsu; Ohishi, Yoshitaka
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2004
• Journal volume: 2
• Journal issue: 4
• Pages of publication: 625 - 635
• a: 17.709 ± 0.003 Å
• b: 7.553 ± 0.002 Å
• c: 19.656 ± 0.002 Å
• α: 90°
• β: 100.926 ± 0.008°
• γ: 90°
• Cell volume: 2581.5 ± 0.9 ų
• Cell 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 significantly intense reflections: 0.0585
• Weighted residual factors for all reflections included in the refinement: 0.1703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.491
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No