Information card for entry 2202409

Structure parameters

• Chemical name: (2S)-2-(9H-Fluoren-9-ylmethoxycarbonylamino)-3-(3',4'-dimethoxyphenyl)propionic acid tert-butyl ester chloroform sesquisolvate
• Formula: C31.5 H34.5 Cl4.5 N O6
• Calculated formula: C30 H33 N O6
• SMILES: c1c(c(ccc1C[C@@H](C(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2c2ccccc12)OC)OC
• Title of publication: <i>tert</i>-Butyl (2<i>S</i>)-2-(9<i>H</i>-fluoren-9-ylmethoxycarbonylamino)-3-(3',4'-dimethoxyphenyl)propionate chloroform sesquisolvate
• Authors of publication: Clegg, William; Elsegood, Mark R. J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 12
• Pages of publication: o1946 - o1948
• a: 12.1419 ± 0.0011 Å
• b: 5.3779 ± 0.0006 Å
• c: 24.926 ± 0.002 Å
• α: 90°
• β: 98.435 ± 0.01°
• γ: 90°
• Cell volume: 1610 ± 0.3 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1382
• Weighted residual factors for all reflections included in the refinement: 0.1531
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No