Information card for entry 7109449

Structure parameters

• Formula: C27 H28 N2 O4
• Calculated formula: C27 H28 N2 O4
• SMILES: O(C1(OC)[C@@]23N=C(c4ccc(cc4)C)C(=O)[C@]2(N=C(c2ccc(C)cc2)C1=O)CCCC3)C.O(C1(OC)[C@]23N=C(c4ccc(cc4)C)C(=O)[C@@]2(N=C(c2ccc(C)cc2)C1=O)CCCC3)C
• Title of publication: Oxidation of C-H bonds to C[double bond, length as m-dash]O bonds by O2 only or N-oxides and DMSO: synthesis of delta^1^-bipyrrolinones and pyrrolino[3,2-b]pyrrolinones from 2,6-diazasemibullvalenes
• Authors of publication: Shaoguang Zhang; Ming Zhan; Qian Luo; Wen-Xiong Zhang; Zhenfeng Xi
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 6146
• a: 9.1255 ± 0.0018 Å
• b: 11.865 ± 0.002 Å
• c: 12.456 ± 0.003 Å
• α: 72.38 ± 0.03°
• β: 87.22 ± 0.03°
• γ: 67.72 ± 0.03°
• Cell volume: 1186.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1262
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1468
• Weighted residual factors for all reflections included in the refinement: 0.1685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.168
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No