Information card for entry 4029376

Structure parameters

• Formula: C13 H17 N O2
• Calculated formula: C13 H17 N O2
• SMILES: O(c1cc2NCCC=CCc2cc1OC)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: 19.234 ± 0.002 Å
• b: 5.6695 ± 0.0007 Å
• c: 10.7313 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1170.2 ± 0.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0291
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0692
• Weighted residual factors for all reflections included in the refinement: 0.0703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No