Information card for entry 2001460

Structure parameters

• Chemical name: (1S,3S)-3-acetyl-5-methoxy-3-methylthio-1,2,3,4- tetrahydronaphthalene-1,8-diyl di(benzoate)
• Formula: C28 H26 O6 S
• Calculated formula: C28 H26 O6 S
• SMILES: COc1ccc(c2c1C[C@](SC)(C[C@@H]2OC(=O)c1ccccc1)C(=O)C)OC(=O)c1ccccc1
• Title of publication: Structure of an optically active anthracycline precursor
• Authors of publication: Kamei, S.; Sakai, Y.; Ohashi, Y.; Adachi, A.; Tanino, K.; Kuwajima, I.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 8
• Pages of publication: 1509 - 1511
• a: 10.159 ± 0.002 Å
• b: 13.533 ± 0.005 Å
• c: 10.016 ± 0.003 Å
• α: 108.1 ± 0.02°
• β: 102.92 ± 0.02°
• γ: 96.3 ± 0.02°
• Cell volume: 1251.6 ± 0.7 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0556
• Goodness-of-fit parameter for significantly intense reflections: 2.45
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No