Information card for entry 4037155

Structure parameters

• Formula: C19 H20 N2 O5
• Calculated formula: C19 H20 N2 O5
• SMILES: C1(=C([C@@]2(CCC[C@H]3CC(=O)N1N23)c1ccccc1)C(=O)OC)C(=O)OC.C1(=C([C@]2(CCC[C@@H]3CC(=O)N1N23)c1ccccc1)C(=O)OC)C(=O)OC
• 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: 14.5243 ± 0.0009 Å
• b: 9.1341 ± 0.0005 Å
• c: 13.5926 ± 0.0007 Å
• α: 90°
• β: 103.748 ± 0.006°
• γ: 90°
• Cell volume: 1751.62 ± 0.18 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: 0.0679
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No