Information card for entry 4515831

Structure parameters

• Formula: C21 H16 N2 O3
• Calculated formula: C21 H16 N2 O3
• SMILES: O1c2ccccc2C(=O)C(=C1)c1ncc(n(c1=O)Cc1ccccc1)C
• Title of publication: Acid-Promoted One-Pot Synthesis of Substituted Furan and 6-Methylpyrazin-2(1 H)-one Derivatives via Allene Intermediate Formed in Situ.
• Authors of publication: Lei, Jie; Xu, Zhi-Gang; Tang, Dian-Yong; Li, Yong; Xu, Jia; Li, Hong-Yu; Zhu, Jin; Chen, Zhong-Zhu
• Journal of publication: ACS combinatorial science
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 5
• Pages of publication: 292 - 297
• a: 8.6461 ± 0.0003 Å
• b: 9.1906 ± 0.0003 Å
• c: 20.9044 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1661.12 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0587
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No