Information card for entry 1545219

Structure parameters

• Formula: C17 H13 N O3
• Calculated formula: C17 H13 N O3
• SMILES: O1C(=Cc2c(/C1=C/N(=O)=O)cccc2)c1ccc(cc1)C
• Title of publication: Silver-Mediated Radical C(sp(3))-H Biphosphinylation and Nitration of β-Alkynyl Ketones for Accessing Functional Isochromenes.
• Authors of publication: Sun, Jun; Qiu, Jiang-Kai; Wu, Ya-Nan; Hao, Wen-Juan; Guo, Cheng; Li, Guigen; Tu, Shu-Jiang; Jiang, Bo
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 4
• Pages of publication: 754 - 757
• a: 5.8802 ± 0.0006 Å
• b: 14.1927 ± 0.0013 Å
• c: 16.3278 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1362.7 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.107
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No