Information card for entry 2236626

Structure parameters

• Common name: Caloxanthone C
• Chemical name: 4-{(<i>E</i>)-2-[4-(But-3-en-1-yloxy)phenyl]diazen-1-yl}benzoic acid
• Formula: C17 H16 N2 O3
• Calculated formula: C17 H16 N2 O3
• SMILES: O=C(O)c1ccc(/N=N/c2ccc(OCCC=C)cc2)cc1
• Title of publication: 4-{(<i>E</i>)-2-[4-(But-3-en-1-yloxy)phenyl]diazen-1-yl}benzoic acid
• Authors of publication: Rahman, Md. Lutfor; Kwong, Huey Chong; Mohd. Yusoff, Mashitah; Hegde, Gurumurthy; Mohamed Tahir, Mohamed Ibrahim; Rahman, Mohamad Zaki. Ab.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o2958
• a: 7.0937 ± 0.0007 Å
• b: 9.8687 ± 0.001 Å
• c: 11.249 ± 0.0011 Å
• α: 87.334 ± 0.008°
• β: 73.475 ± 0.008°
• γ: 75.174 ± 0.008°
• Cell volume: 729.54 ± 0.13 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0645
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for all reflections: 0.1464
• Weighted residual factors for significantly intense reflections: 0.1377
• Weighted residual factors for all reflections included in the refinement: 0.1464
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0023
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes