Information card for entry 7245915

Structure parameters

• Formula: C23 H26 N2 O6
• Calculated formula: C23 H26 N2 O6
• SMILES: O=C(OCC)c1c(NCCc2c3cc(OC)ccc3[nH]c2)cc(c(O)c1)C(=O)OCC
• Title of publication: Catalyst- and additive-free [3 + 3] cyclization–aromatization of β,γ-dioxobutanoate with amines for synthesis of p-aminophenols
• Authors of publication: Qian, Hang; Wang, Cui-Cui; Shen, Zi-Chen; Sun, Ming-Xue; Zhang, Hong-Chao; Fan, Shiming; Feng, Juan; Liu, Shouxin; Zhang, Zhi-Wei
• Journal of publication: Green Chemistry
• Year of publication: 2022
• Journal volume: 24
• Journal issue: 24
• Pages of publication: 9690 - 9696
• a: 8.6271 ± 0.0004 Å
• b: 11.5365 ± 0.0006 Å
• c: 12.0186 ± 0.0008 Å
• α: 112.233 ± 0.006°
• β: 90.786 ± 0.005°
• γ: 95.43 ± 0.004°
• Cell volume: 1100.68 ± 0.12 ų
• Cell temperature: 292.8 ± 0.2 K
• Ambient diffraction temperature: 292.8 ± 0.2 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: 0.0843
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1739
• Weighted residual factors for all reflections included in the refinement: 0.1903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No