Information card for entry 2203132

Structure parameters

• Chemical name: trans-(4-Phenyltetrahydro-2-furyl)methyl p-nitrobenzoate
• Formula: C18 H17 N O5
• Calculated formula: C18 H17 N O5
• SMILES: [C@@H]1(C[C@@H](CO1)c1ccccc1)COC(=O)c1ccc(cc1)N(=O)=O.[C@H]1(C[C@H](CO1)c1ccccc1)COC(=O)c1ccc(cc1)N(=O)=O
• Title of publication: <i>trans</i>-(4-Phenyltetrahydro-2-furyl)methyl <i>p</i>-nitrobenzoate
• Authors of publication: Hartung, Jens; Schmidt, Philipp; Svoboda, Ingrid; Fuess, Hartmut
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 1
• Pages of publication: o12 - o13
• a: 6.993 ± 0.001 Å
• b: 14.49 ± 0.002 Å
• c: 16.274 ± 0.003 Å
• α: 90°
• β: 96.07 ± 0.02°
• γ: 90°
• Cell volume: 1639.8 ± 0.4 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.101
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for significantly intense reflections: 0.218
• Weighted residual factors for all reflections included in the refinement: 0.244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No