Information card for entry 7154005

Structure parameters

• Formula: C17 H12 O3 S
• Calculated formula: C17 H12 O3 S
• SMILES: C1(=O)C(=C(C(=O)c2ccccc12)C)Sc1ccc(cc1)O
• Title of publication: Multiple optical properties of a naphthoquinone pigment: 2-methyl-3-(hydroxyphenylthio)-1,4-naphthalenedione.
• Authors of publication: Akiyama, Hirotaka; Inoue, Takafumi; Tajima, Nobuo; Kuroda, Reiko; Imai, Yoshitane
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 40
• Pages of publication: 7965 - 7970
• a: 10.9 ± 0.003 Å
• b: 5.5397 ± 0.0012 Å
• c: 11.358 ± 0.003 Å
• α: 90°
• β: 100.555 ± 0.004°
• γ: 90°
• Cell volume: 674.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0406
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No