Information card for entry 7154607

Structure parameters

• Chemical name: (4aR,7aR,8aR)-Dimethyl 8-benzyl-5,7-dioxo-6-phenyl-4a,5,6,7,7a,8-hexahydro-1H,3H-pyrazolo[1,5-a]pyrrolo[3,4-d]pyridine-2,3-dicarboxylate
• Formula: C26 H23 N3 O6
• Calculated formula: C26 H23 N3 O6
• SMILES: O=C(OC)c1nn2c(c1C(=O)OC)C[C@@H]1C(=O)N(C(=O)[C@@H]1[C@@H]2Cc1ccccc1)c1ccccc1.O=C(OC)c1nn2c(c1C(=O)OC)C[C@H]1C(=O)N(C(=O)[C@H]1[C@H]2Cc1ccccc1)c1ccccc1
• Title of publication: Synthesis of chiral hexacyclic steroids via [8π + 2π] cycloaddition of diazafulvenium methides.
• Authors of publication: Lopes, Susana M. M.; Correia, Cátia F O; Nunes, Sandra C. C.; Pereira, Nelson A. M.; Ferreira, Ana R. F.; Sousa, Emanuel P.; Gomes, Clara S. B.; Salvador, Jorge A. R.; Pais, Alberto A. C. C.; Pinho E Melo, Teresa M V D
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 34
• Pages of publication: 9127 - 9139
• a: 12.8055 ± 0.0017 Å
• b: 14.5445 ± 0.0019 Å
• c: 14.594 ± 0.002 Å
• α: 98.06 ± 0.006°
• β: 99.289 ± 0.007°
• γ: 115.517 ± 0.006°
• Cell volume: 2352.7 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1744
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.1581
• Goodness-of-fit parameter for all reflections included in the refinement: 0.872
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No