Information card for entry 1542410

Structure parameters

• Chemical name: Methyl 4-(4-nitrobenzoyloxy)biphenyl-2-carboxylate
• Formula: C21 H15 N O6
• Calculated formula: C21 H15 N O6
• SMILES: c1(ccccc1)c1c(cc(cc1)OC(=O)c1ccc(cc1)N(=O)=O)C(=O)OC
• Title of publication: Oxygenative and Dehydrogenative [3 + 3] Benzannulation Reactions of α,β-Unsaturated Aldehydes and γ-Phosphonyl Crotonates Mediated by Air: Regioselective Synthesis of 4-Hydroxybiaryl-2-carboxylates.
• Authors of publication: Joshi, Prabhakar Ramchandra; Nanubolu, Jagadeesh Babu; Menon, Rajeev S.
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 4
• Pages of publication: 752 - 755
• a: 8.0698 ± 0.0009 Å
• b: 6.5112 ± 0.0007 Å
• c: 35.008 ± 0.004 Å
• α: 90°
• β: 92.98 ± 0.002°
• γ: 90°
• Cell volume: 1837 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0747
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1396
• Weighted residual factors for all reflections included in the refinement: 0.1427
• Goodness-of-fit parameter for all reflections included in the refinement: 1.237
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No