Information card for entry 1547032

Structure parameters

• Formula: C14 H14 N2 O3
• Calculated formula: C14 H14 N2 O3
• SMILES: O(C1=NC2(c3ccccc13)C(=O)N(C(=O)C2)C)CC
• Title of publication: Cobalt-Catalyzed Oxidant-Free Spirocycle Synthesis by Liberation of Hydrogen.
• Authors of publication: Lv, Ningning; Liu, Yue; Xiong, Chunhua; Liu, Zhanxiang; Zhang, Yuhong
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 17
• Pages of publication: 4640 - 4643
• a: 5.6185 ± 0.0006 Å
• b: 22.7525 ± 0.0018 Å
• c: 10.3579 ± 0.0007 Å
• α: 90°
• β: 99.399 ± 0.008°
• γ: 90°
• Cell volume: 1306.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 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: 0.1127
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.1713
• Weighted residual factors for all reflections included in the refinement: 0.2065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No