Information card for entry 4037152

Structure parameters

• Formula: C21 H24 N2 O
• Calculated formula: C21 H24 N2 O
• SMILES: C1(=O)C[C@@H]2CCC[C@@](C)(c3ccccc3)N2N1Cc1ccccc1.C1(=O)C[C@H]2CCC[C@](C)(c3ccccc3)N2N1Cc1ccccc1
• 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: 14.2317 ± 0.0008 Å
• b: 8.1922 ± 0.0004 Å
• c: 15.0607 ± 0.0007 Å
• α: 90°
• β: 94.054 ± 0.004°
• γ: 90°
• Cell volume: 1751.52 ± 0.15 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0763
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No