Information card for entry 4037153

Structure parameters

• Formula: C17 H18 N2 O2
• Calculated formula: C17 H18 N2 O2
• SMILES: C1(=O)C[C@H]2CCC[C@@]3(C(=CN1N23)C(=O)C)c1ccccc1
• Title of publication: Synthesis of 3D-Rich Heterocycles: Hexahydropyrazolo[1,5-a]pyridin-2(1H)-ones and Octahydro-2H-2a,2a¹-diazacyclopenta[cd]inden-2-ones.
• Authors of publication: Pušavec Kirar, Eva; Drev, Miha; Mirnik, Jona; Grošelj, Uroš; Golobič, Amalija; Dahmann, Georg; Požgan, Franc; Štefane, Bogdan; Svete, Jurij
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 19
• Pages of publication: 8920 - 8933
• a: 7.7399 ± 0.0002 Å
• b: 11.9828 ± 0.0003 Å
• c: 15.8596 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1470.91 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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 all reflections: 0.0351
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No