Information card for entry 1545900

Structure parameters

• Formula: C25 H31 N O2
• Calculated formula: C25 H31 N O2
• SMILES: c1cccc(c1)[C@@H](C)NC(=O)Oc1c(cccc1[C@@H](C1CC1)C)[C@@H](C1CC1)C
• Title of publication: Design, Synthesis, and Evaluation of Novel 2,6-Disubstituted Phenol Derivatives as General Anesthetics.
• Authors of publication: Qin, Linlin; Ren, Lei; Wan, Songlin; Liu, Guoliang; Luo, Xinfeng; Liu, Zhenhong; Li, Fangqiong; Yu, Yan; Liu, Jianyu; Wei, Yonggang
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2017
• Journal volume: 60
• Journal issue: 9
• Pages of publication: 3606 - 3617
• a: 5.4583 ± 0.0003 Å
• b: 10.396 ± 0.0006 Å
• c: 19.0896 ± 0.001 Å
• α: 90°
• β: 98.026 ± 0.006°
• γ: 90°
• Cell volume: 1072.62 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0727
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No