Information card for entry 7150325

Structure parameters

• Formula: C15 H11 Br N2 O4
• Calculated formula: C15 H11 Br N2 O4
• SMILES: Brc1cc2c(oc(c2NC(=O)C(=C(O)\C)\C#N)C(=O)C)cc1
• 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: 7.357 ± 0.002 Å
• b: 9.914 ± 0.002 Å
• c: 40.665 ± 0.001 Å
• α: 90°
• β: 94.22 ± 0.01°
• γ: 90°
• Cell volume: 2958 ± 1 ų
• Cell temperature: 296.2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.776
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No