Information card for entry 7245294

Structure parameters

• Formula: C16 H21 N O6
• Calculated formula: C16 H21 N O6
• Title of publication: Crystal engineering of molecules with through-space α-effect hydrogen bonds: 3a,6:7,9a-diepoxybenzo[de]isoquinolines possessing a free amino group
• Authors of publication: Antonova, Alexandra S.; Nikitina, Eugeniya V.; Valchuk, karine S.; Grigoriev , Mikhail; Gomila, Rosa Maria; Frontera, Antonio; Zubkov, Fedor Ivanovich
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 8.2376 ± 0.0005 Å
• b: 18.954 ± 0.0012 Å
• c: 19.6823 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3073.1 ± 0.3 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: 0.0718
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No