Information card for entry 7157736

Structure parameters

• Formula: C25 H19 N O3
• Calculated formula: C25 H19 N O3
• SMILES: O1c2c(C(=O)[C@]3([C@H]4N(c5c(C3)cccc5)CCc3c4cccc3)C1=O)cccc2.O1c2c(C(=O)[C@@]3([C@@H]4N(c5c(C3)cccc5)CCc3c4cccc3)C1=O)cccc2
• Title of publication: Catalyst-free construction of spiro [benzoquinolizidine-chromanones] <i>via</i> a tandem condensation/1,5-hydride transfer/cyclization process.
• Authors of publication: Liu, Siyuan; Wang, Hang; Wang, Baomin
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 43
• Pages of publication: 8839 - 8843
• a: 12.9152 ± 0.0018 Å
• b: 15.907 ± 0.002 Å
• c: 18.038 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3705.8 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0746
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No