Information card for entry 7121593

Structure parameters

• Formula: C61.5 H53.5 Cl4.5 N12 O4
• Calculated formula: C61 H53 Cl3 N12 O4
• Title of publication: Synthesis of naphthyridin-2(1H)-one derivatives via ring expansion of 3-substituted-1H-pyrrolo[2,3-b]pyridin-2(3H)-one derivatives.
• Authors of publication: Croix, C.; Massip, S.; Viaud-Massuard, M-C
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 44
• Pages of publication: 5538 - 5541
• a: 10.8247 ± 0.0001 Å
• b: 14.6849 ± 0.0002 Å
• c: 19.4686 ± 0.0013 Å
• α: 74.323 ± 0.005°
• β: 82.323 ± 0.006°
• γ: 77.013 ± 0.005°
• Cell volume: 2894.6 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1556
• Weighted residual factors for all reflections included in the refinement: 0.1704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No