Information card for entry 7150972

Structure parameters

• Common name: 2-(2-nitro-benzyl)-cyclopentane-1, 3-dione (7i)
• Formula: C12 H11 N O4
• Calculated formula: C12 H11 N O4
• SMILES: O=C1C(=C(O)CC1)Cc1c(N(=O)=O)cccc1
• Title of publication: Direct amino acid-catalyzed cascade biomimetic reductive alkylations: application to the asymmetric synthesis of Hajos‒Parrish ketone analogues
• Authors of publication: Ramachary, Dhevalapally B.; Kishor, Mamillapalli
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 22
• Pages of publication: 4176 - 4187
• a: 10.805 ± 0.004 Å
• b: 12.994 ± 0.005 Å
• c: 7.924 ± 0.003 Å
• α: 90°
• β: 110.696 ± 0.006°
• γ: 90°
• Cell volume: 1040.7 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0696
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No