Information card for entry 7152755

Structure parameters

• Formula: C34 H25 F N2 O3
• Calculated formula: C34 H25 F N2 O3
• SMILES: [C@@H]12c3ccccc3C=CN2[C@H](C(=O)c2ccccc2)[C@@H](C(=O)c2ccc(C)cc2)[C@@]21C(=O)Nc1ccc(cc21)F.[C@H]12c3ccccc3C=CN2[C@@H](C(=O)c2ccccc2)[C@H](C(=O)c2ccc(C)cc2)[C@]21C(=O)Nc1ccc(cc21)F
• Title of publication: Facile synthesis of spiro[indoline-3,3'-pyrrolo[1,2-a]quinolines] and spiro[indoline-3,1'-pyrrolo[2,1-a]isoquinolines] via 1,3-dipolar cycloaddition reactions of heteroaromatic ammonium salts with 3-phenacylideneoxindoles.
• Authors of publication: Wu, Lei; Sun, Jing; Yan, Chao-Guo
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 47
• Pages of publication: 9452 - 9463
• a: 10.5214 ± 0.0014 Å
• b: 9.2191 ± 0.0012 Å
• c: 32.976 ± 0.004 Å
• α: 90°
• β: 107.588 ± 0.004°
• γ: 90°
• Cell volume: 3049.1 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.1111
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1838
• Weighted residual factors for all reflections included in the refinement: 0.2059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7152754
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No