Information card for entry 1545901

Structure parameters

• Formula: C22 H28 O4
• Calculated formula: C22 H28 O4
• SMILES: O1[C@]2(CC[C@@](C1=O)(C2(C)C)C)C(=O)Oc1c2[C@@H](Cc2ccc1C(C)C)C
• 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: 6.1077 ± 0.0007 Å
• b: 15.287 ± 0.002 Å
• c: 21.901 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2044.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.109
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.1654
• Weighted residual factors for all reflections included in the refinement: 0.201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No