Information card for entry 1505680

Structure parameters

• Formula: C23 H30 O7
• Calculated formula: C23 H30 O7
• SMILES: O1C(=O)[C@@](c2cc(ccc12)OC(=O)O[C@@H]1C[C@@H](CC[C@H]1C(C)C)C)(CC(=O)OC)C
• Title of publication: Inhibition of human acetyl- and butyrylcholinesterase by novel carbamates of (-)- and (+)-tetrahydrofurobenzofuran and methanobenzodioxepine.
• Authors of publication: Luo, Weiming; Yu, Qian-Sheng; Kulkarni, Santosh S.; Parrish, Damon A.; Holloway, Harold W.; Tweedie, David; Shafferman, Avigdor; Lahiri, Debomoy K.; Brossi, Arnold; Greig, Nigel H.
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2006
• Journal volume: 49
• Journal issue: 7
• Pages of publication: 2174 - 2185
• a: 8.8996 ± 0.0004 Å
• b: 12.0769 ± 0.0004 Å
• c: 10.5206 ± 0.0003 Å
• α: 90°
• β: 90.695 ± 0.002°
• γ: 90°
• Cell volume: 1130.67 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No