Information card for entry 4038516

Structure parameters

• Formula: C31 H24 Cl N O4
• Calculated formula: C31 H24 Cl N O4
• Title of publication: Catalyst-free Tandem 1,3-Dipolar Cycloaddition/Aldol Condensation: Diastereoselective Construction of the Azatetraquinane Skeleton.
• Authors of publication: Zimnitskiy, Nikolay S.; Denikaev, Andrey D.; Barkov, Alexey Y.; Kutyashev, Igor B.; Korotaev, Vladislav Y.; Sosnovskikh, Vyacheslav Y.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• Journal volume: 85
• Journal issue: 13
• Pages of publication: 8683 - 8694
• a: 9.7883 ± 0.0009 Å
• b: 26.2735 ± 0.0014 Å
• c: 10.597 ± 0.0008 Å
• α: 90°
• β: 112.636 ± 0.009°
• γ: 90°
• Cell volume: 2515.3 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1451
• Residual factor for significantly intense reflections: 0.0797
• Weighted residual factors for significantly intense reflections: 0.2158
• Weighted residual factors for all reflections included in the refinement: 0.2839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No