Information card for entry 4029377

Structure parameters

• Formula: C13 H17 N O2
• Calculated formula: C13 H17 N O2
• SMILES: O(c1cc2NCC(Cc2cc1OC)C=C)C
• Title of publication: Acid-Mediated Ring-Expansion Reaction of N-Aryl-2-vinylazetidines: Synthesis and Unanticipated Reactivity of Tetrahydrobenzazocines.
• Authors of publication: Shimizu, Tomoaki; Koya, Shunsuke; Yamasaki, Ryu; Mutoh, Yuichiro; Azumaya, Isao; Katagiri, Kosuke; Saito, Shinichi
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 10
• Pages of publication: 4367 - 4377
• a: 11.401 ± 0.003 Å
• b: 12 ± 0.003 Å
• c: 8.479 ± 0.002 Å
• α: 90°
• β: 92.305 ± 0.002°
• γ: 90°
• Cell volume: 1159.1 ± 0.5 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0806
• Residual factor for significantly intense reflections: 0.0753
• Weighted residual factors for significantly intense reflections: 0.2139
• Weighted residual factors for all reflections included in the refinement: 0.2236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No