Information card for entry 1543274

Structure parameters

• Chemical name: 4-(3-Bromopropyloxy)-1-hydroxy-9,10-anthraquinone
• Formula: C17 H13 Br O4
• Calculated formula: C17 H13 Br O4
• SMILES: c1(ccc(c2C(=O)c3ccccc3C(=O)c12)OCCCBr)O
• Title of publication: 4-(3-Bromopropyloxy)-1-hydroxy-9,10-anthraquinone
• Authors of publication: Ohira, Natsumi; Takehara, Munenori; Inoue, Yoshinori; Kitamura, Chitoshi
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 5
• Pages of publication: x160753
• a: 29.889 ± 0.002 Å
• b: 4.8479 ± 0.0003 Å
• c: 20.0427 ± 0.0016 Å
• α: 90°
• β: 104.337 ± 0.002°
• γ: 90°
• Cell volume: 2813.7 ± 0.3 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.0803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes