Information card for entry 2230472

Structure parameters

• Chemical name: 3-Chloro-4-dimethylamino-5-[(1<i>R</i>,2<i>S</i>,5<i>R</i>)-2-isopropyl- 5-methylcyclohexyloxy]furan-2(5<i>H</i>)-one
• Formula: C16 H26 Cl N O3
• Calculated formula: C16 H26 Cl N O3
• SMILES: C1[C@H]([C@@H](C[C@@H](C1)C)O[C@@H]1C(=C(C(=O)O1)Cl)N(C)C)C(C)C
• Title of publication: 3-Chloro-4-dimethylamino-5-[(1<i>R</i>,2<i>S</i>,5<i>R</i>)-2-isopropyl-5-methylcyclohexyloxy]furan-2(5<i>H</i>)-one
• Authors of publication: Song, Xiu-Mei; Wang, Ning; Wang, Zhao-Yang; Feng, Zong-Cai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1485 - o1486
• a: 7.5438 ± 0.0005 Å
• b: 8.1631 ± 0.0005 Å
• c: 28.5953 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1760.92 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0787
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes