Information card for entry 7113054

Structure parameters

• Formula: C15 H17 N O2
• Calculated formula: C15 H17 N O2
• SMILES: c1cc(cc2c1[nH]c(c(c2=O)C(=O)CC)CC)C
• Title of publication: Highly efficient synthesis of 3-amino-/alkylthio-cyclobut-2-en-1-ones based on the cyclization of acyl ketene dithioacetals.
• Authors of publication: Zhao, Yu-Long; Yang, Shao-Chun; Di, Chong-Hui; Han, Xiao-Dan; Liu, Qun
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 40
• Pages of publication: 7614 - 7616
• a: 4.9255 ± 0.0007 Å
• b: 19.517 ± 0.003 Å
• c: 13.661 ± 0.002 Å
• α: 90°
• β: 93.474 ± 0.002°
• γ: 90°
• Cell volume: 1310.8 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.1098
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1292
• Weighted residual factors for all reflections included in the refinement: 0.1558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No