Information card for entry 2011627

Structure parameters

• Chemical name: Ethyl 2-Benzyl-2-nitro-3-phenylpropanoate
• Formula: C18 H19 N O4
• Calculated formula: C18 H19 N O4
• SMILES: O=C(OCC)C(N(=O)=O)(Cc1ccccc1)Cc1ccccc1
• Title of publication: Ethyl 2-benzyl-2-nitro-3-phenylpropanoate
• Authors of publication: Miller, Tod J.; Fu, Yanwen; Fronczek, Frank R.; Hammer, Robert P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 12
• Pages of publication: e574 - e575
• a: 18.085 ± 0.0006 Å
• b: 6.067 ± 0.0002 Å
• c: 15.983 ± 0.0006 Å
• α: 90°
• β: 113.28 ± 0.002°
• γ: 90°
• Cell volume: 1610.9 ± 0.1 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.064
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes