Information card for entry 1505486

Structure parameters

• Formula: C16 H15 N O3
• Calculated formula: C16 H15 N O3
• SMILES: O(C(=O)[C@]12c3n(C[C@H]1C2)c1c(c3C=O)cccc1)CC
• Title of publication: One-step synthesis of heteroaromatic-fused pyrrolidines via cyclopropane ring-opening reaction: application to the PKCbeta inhibitor JTT-010.
• Authors of publication: Tanaka, Masahiro; Ubukata, Minoru; Matsuo, Takafumi; Yasue, Katsutaka; Matsumoto, Katsuya; Kajimoto, Yasuyuki; Ogo, Takashi; Inaba, Takashi
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 17
• Pages of publication: 3331 - 3334
• a: 11.7543 ± 0.0007 Å
• b: 13.8627 ± 0.0009 Å
• c: 8.3208 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1355.84 ± 0.15 ų
• Cell temperature: 200.1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No