Information card for entry 1554864

Structure parameters

• Formula: C14 H11 N O7
• Calculated formula: C14 H11 N O7
• SMILES: c1(cc(c2C(=CC(=O)C(=O)c2n1)OC)C(=O)OC)C(=O)OC
• Title of publication: Substituted quinoline quinones as surrogates for the PQQ cofactor: an electrochemical and computational study.
• Authors of publication: Dorfner, Walter L.; Carroll, Patrick J.; Schelter, Eric J.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 8
• Pages of publication: 1850 - 1853
• a: 8.6933 ± 0.0005 Å
• b: 19.9383 ± 0.0012 Å
• c: 7.6281 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1322.18 ± 0.13 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0229
• Residual factor for significantly intense reflections: 0.0222
• Weighted residual factors for significantly intense reflections: 0.0602
• Weighted residual factors for all reflections included in the refinement: 0.0607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No