Information card for entry 1505363

Structure parameters

• Chemical name: 4-(4-Bromo-phenyl)-5a-hydroxy-7,7-dimethyl-3-phenyl-4,5,5a,6,7,8-hexahydro- 1H-1,2,9a-triaza-cyclopenta[a]naphthalen-9-one
• Formula: C25 H26.5 Br N3 O2.25
• Calculated formula: C25 H26.5 Br N3 O2.25
• SMILES: Brc1ccc([C@@H]2c3c(N4[C@@](O)(C2)CC(CC4=O)(C)C)[nH]nc3c2ccccc2)cc1.Brc1ccc([C@H]2c3c(N4[C@](O)(C2)CC(CC4=O)(C)C)[nH]nc3c2ccccc2)cc1.O(CC)CC
• Title of publication: One-pot, multicomponent route to pyrazoloquinolizinones.
• Authors of publication: Chebanov, Valentin A.; Saraev, Vyacheslav E.; Desenko, Sergey M.; Chernenko, Vitaliy N.; Shishkina, Svetlana V.; Shishkin, Oleg V.; Kobzar, Kiril M.; Kappe, C. Oliver
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 9
• Pages of publication: 1691 - 1694
• a: 36.322 ± 0.005 Å
• b: 13.144 ± 0.005 Å
• c: 25.296 ± 0.005 Å
• α: 90 ± 0.005°
• β: 132.682 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 8878 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1065
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.162
• Weighted residual factors for all reflections included in the refinement: 0.1924
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No