Information card for entry 4025661

Structure parameters

• Formula: C17 H17 N O
• Calculated formula: C17 H17 N O
• SMILES: O=C1N(c2c(c3c(cccc3)CC1)c(ccc2)C)C
• Title of publication: Atropisomeric Properties of 7-, 8-, and 9-Membered-Ring Dibenzolactams: Conformation, Thermal Stability, and Chemical Reactivity
• Authors of publication: Hidetsugu Tabata; Hiroyuki Suzuki; Kumi Akiba; Hideyo Takahashi; Hideaki Natsugari
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 5984 - 5993
• a: 10.00645 ± 0.00018 Å
• b: 10.00645 ± 0.00018 Å
• c: 13.4991 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1351.65 ± 0.05 ų
• Cell temperature: 173.1 K
• Number of distinct elements: 4
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No