Information card for entry 1553479

Structure parameters

• Chemical name: (5R,8S,9R,10R)-2-(4-Chlorophenyl)-8-(2-methoxyphenyl)-4-methyl-9-nitro-10-(3-nitrophenyl)-2,3-diazaspiro[4.5]dec-3-ene-1,6-dione
• Formula: C28 H23 Cl N4 O7
• Calculated formula: C28 H23 Cl N4 O7
• Title of publication: Diastereo- and enantioselective construction of cyclohexanone-fused spirospyrazolones containing four consecutive stereocenters through asymmetric sequential reactions
• Authors of publication: Li, Jun-Hua; Cui, Zhi-Hao; Du, Da-Ming
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 9
• Pages of publication: 1087
• a: 12.766 ± 0.003 Å
• b: 16.24 ± 0.003 Å
• c: 13.427 ± 0.003 Å
• α: 90°
• β: 107.96 ± 0.03°
• γ: 90°
• Cell volume: 2648 ± 1.1 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0808
• Residual factor for significantly intense reflections: 0.0718
• Weighted residual factors for significantly intense reflections: 0.1939
• Weighted residual factors for all reflections included in the refinement: 0.2157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No