Information card for entry 2007670

Structure parameters

• Chemical name: (1S)-phenyl-1-[(2S)-(3,5-dinitrobenzoyloxy)-propyl]-(2R)-methyl cyclopentane
• Formula: C22 H24 N2 O6
• Calculated formula: C22 H24 N2 O6
• SMILES: N(=O)(=O)c1cc(N(=O)=O)cc(C(=O)O[C@H](C[C@@]2([C@@H](CCC2)C)c2ccccc2)C)c1
• Title of publication: Dinitrobenzoate Derivative of a Chiral Arylcyclopentane
• Authors of publication: Baudoux, Guy; Norberg, Bernadette; Bousbaa, Jamal; Krief, Alain; Evrard, Guy
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 9
• Pages of publication: 1353 - 1355
• a: 6.189 ± 0.001 Å
• b: 10.614 ± 0.001 Å
• c: 16.16 ± 0.001 Å
• α: 90°
• β: 100.993 ± 0.004°
• γ: 90°
• Cell volume: 1042.1 ± 0.2 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No