Information card for entry 4037156

Structure parameters

• Formula: C23 H21 N3 O3
• Calculated formula: C23 H21 N3 O3
• SMILES: C1(=O)C[C@@H]2CCC[C@]3([C@@H]4C(=O)N(C(=O)[C@@H]4N1N23)c1ccccc1)c1ccccc1.C1(=O)C[C@H]2CCC[C@@]3([C@H]4C(=O)N(C(=O)[C@H]4N1N23)c1ccccc1)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: 13.1645 ± 0.0003 Å
• b: 18.243 ± 0.0003 Å
• c: 8.3056 ± 0.0001 Å
• α: 90°
• β: 104.309 ± 0.002°
• γ: 90°
• Cell volume: 1932.79 ± 0.06 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: 0.0584
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1311
• Weighted residual factors for all reflections included in the refinement: 0.1421
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54184 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No