Information card for entry 1545902

Structure parameters

• Formula: C23 H27 N O4
• Calculated formula: C23 H27 N O4
• SMILES: O1[C@]2(CC[C@@](C1=O)(C2(C)C)C)C(=O)Oc1c2[C@](Cc2ccc1C(C)C)(C)C#N
• Title of publication: Design, Synthesis, and Evaluation of a Series of Novel Benzocyclobutene Derivatives as General Anesthetics.
• Authors of publication: Zhang, Chen; Li, Fangqiong; Yu, Yan; Huang, Anbang; He, Ping; Lei, Ming; Wang, Jianmin; Huang, Longbin; Liu, Zhenhong; Liu, Jianyu; Wei, Yonggang
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2017
• a: 10.0156 ± 0.0008 Å
• b: 6.613 ± 0.0005 Å
• c: 15.9543 ± 0.0011 Å
• α: 90°
• β: 91.121 ± 0.007°
• γ: 90°
• Cell volume: 1056.5 ± 0.14 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: 0.0679
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No