Information card for entry 4028321

Structure parameters

• Formula: C21 H20 O5
• Calculated formula: C21 H20 O5
• SMILES: Oc1c(c2c(cc1C)cc(OC)cc2OCc1ccccc1)C(=O)OC
• Title of publication: Two Approaches to the Aromatic Core of the Aminonaphthoquinone Antibiotics
• Authors of publication: Christopher C. Nawrat; Leoni I. Palmer; Alexander J. Blake; Christopher J. Moody
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 5587 - 5603
• a: 11.6527 ± 0.0014 Å
• b: 8.0359 ± 0.001 Å
• c: 18.959 ± 0.002 Å
• α: 90°
• β: 91.457 ± 0.002°
• γ: 90°
• Cell volume: 1774.7 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No