Information card for entry 4026616

Structure parameters

• Formula: C20 H23 N O7
• Calculated formula: C20 H23 N O7
• SMILES: O=C1C(=CC(=O)c2c(O)cc(cc12)CC1(OCCO1)C)NC(=O)OC(C)(C)C
• Title of publication: Synthesis of Amino-1,4-benzoquinones and Their Use in Diels-Alder Approaches to the Aminonaphthoquinone Antibiotics
• Authors of publication: Christopher C. Nawrat; William Lewis; Christopher J. Moody
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 7872 - 7881
• a: 6.7216 ± 0.0003 Å
• b: 12.7333 ± 0.0006 Å
• c: 22.619 ± 0.0009 Å
• α: 96.252 ± 0.004°
• β: 95.176 ± 0.003°
• γ: 98.664 ± 0.004°
• Cell volume: 1891.21 ± 0.15 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0652
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No