Information card for entry 2233411

Structure parameters

• Chemical name: (9<i>H</i>-Fluoren-9-yl)methyl <i>N</i>-{(2<i>R</i>,3<i>R</i>,4<i>S</i>)- 4-hydroxy-2-[(2<i>S</i>,5<i>R</i>)-2-isopropyl-5-methylcyclohexyloxy]-5- oxooxolan-3-yl}carbamate propan-2-ol 0.334-solvate
• Formula: C30 H37.667 N O6.333
• Calculated formula: C30.0005 H37.668 N O6.3335
• SMILES: C[C@@H]1CC[C@H]([C@@H](C1)O[C@@H]1OC(=O)[C@H]([C@H]1NC(=O)OCC1c2ccccc2c2c1cccc2)O)C(C)C.CC(O)C
• Title of publication: (9<i>H</i>-Fluoren-9-yl)methyl <i>N</i>-{(2<i>R</i>,3<i>R</i>,4<i>S</i>)-4-hydroxy-2-[(2<i>S</i>,5<i>R</i>)-2-isopropyl-5-methylcyclohexyloxy]-5-oxooxolan-3-yl}carbamate propan-2-ol 0.334-solvate
• Authors of publication: Gainsford, Graeme J.; Luxenburger, Andreas
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o403 - o404
• a: 5.1786 ± 0.0002 Å
• b: 15.3176 ± 0.0005 Å
• c: 20.3554 ± 0.0014 Å
• α: 98.495 ± 0.007°
• β: 92.109 ± 0.007°
• γ: 91.12 ± 0.006°
• Cell volume: 1595.36 ± 0.14 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1188
• Residual factor for significantly intense reflections: 0.0952
• Weighted residual factors for significantly intense reflections: 0.2311
• Weighted residual factors for all reflections included in the refinement: 0.2605
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes