Information card for entry 4037151

Structure parameters

• Formula: C14 H18 N2 O
• Calculated formula: C14 H18 N2 O
• SMILES: C1(=O)C[C@H]2CCC[C@@](c3ccccc3)(C)N2N1.C1(=O)C[C@@H]2CCC[C@](c3ccccc3)(C)N2N1
• 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: 9.2535 ± 0.0012 Å
• b: 7.9107 ± 0.0008 Å
• c: 17.528 ± 0.01 Å
• α: 90°
• β: 104.79 ± 0.03°
• γ: 90°
• Cell volume: 1240.6 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0706
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No