Information card for entry 4038820

Structure parameters

• Formula: C17 H15 N O
• Calculated formula: C17 H15 N O
• Title of publication: Modeling Biologically Important NH···π Interactions Using <i>peri</i>-Disubstituted Naphthalenes.
• Authors of publication: Pozharskii, Alexander F.; Dyablo, Olga V.; Pogosova, Olga G.; Ozeryanskii, Valery A.; Filarowski, Aleksander; Vasilikhina, Kseniya M.; Dzhangiryan, Narek A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• Journal volume: 85
• Journal issue: 19
• Pages of publication: 12468 - 12481
• a: 6.165 ± 0.003 Å
• b: 17.073 ± 0.009 Å
• c: 12.098 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1273.4 ± 1.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1217
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No