Information card for entry 2227476

Structure parameters

• Chemical name: 7'-Methyl-5'-oxo-2',3'-dihydrospiro[1,3-dioxolane-2,1'(5'<i>H</i>)- indolizine]-6'-carbonitrile
• Formula: C12 H12 N2 O3
• Calculated formula: C12 H12 N2 O3
• SMILES: n12c(C3(OCCO3)CC1)cc(c(c2=O)C#N)C
• Title of publication: 7'-Methyl-5'-oxo-2',3'-dihydrospiro[1,3-dioxolane-2,1'(5'<i>H</i>)-indolizine]-6'-carbonitrile
• Authors of publication: Wang, Kai; Yang, Wen-ge; Wang, Lu-Lu; Zhu, Jing; Hu, Yong-hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2431
• a: 7.946 ± 0.0016 Å
• b: 25.945 ± 0.005 Å
• c: 5.343 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1101.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0678
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes