Information card for entry 1570103

Structure parameters

• Formula: C23 H23 N2 O6
• Calculated formula: C23 H22 N2 O6
• SMILES: N(c1ccc(cc1)CCC(=O)O)C1=C(Nc2ccc(cc2)CCC(=O)O)C(=O)CC1=O
• Title of publication: Unlocking mild-condition benzene ring contraction using nonheme diiron <i>N</i>-oxygenase.
• Authors of publication: Guo, Yuan-Yang; Tian, Ze-Hua; Ma, ChunHua; Han, Yu-Chen; Bai, DaChang; Jiang, ZhiYong
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 42
• Pages of publication: 11907 - 11913
• a: 15.6195 ± 0.0003 Å
• b: 5.8808 ± 0.0001 Å
• c: 22.113 ± 0.0004 Å
• α: 90°
• β: 106.446 ± 0.002°
• γ: 90°
• Cell volume: 1948.09 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No