Information card for entry 7245292

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: 8.1315 ± 0.0006 Å
• b: 13.22 ± 0.001 Å
• c: 14.3234 ± 0.0009 Å
• α: 84.858 ± 0.003°
• β: 89.157 ± 0.003°
• γ: 89.327 ± 0.003°
• Cell volume: 1533.3 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1167
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No