Information card for entry 4104873

Structure parameters

• Common name: firefly oxylcuiferin
• Formula: C10 H6 N2 O2 S2
• Calculated formula: C10 H6 N2 O2 S2
• SMILES: s1c(nc2ccc(O)cc12)c1scc(O)n1
• Title of publication: Structure and Spectroscopy of Oxyluciferin, the Light Emitter of the Firefly Bioluminescence
• Authors of publication: Panče Naumov; Yutaka Ozawa; Kei Ohkubo; Shunichi Fukuzumi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 11590 - 11605
• a: 4.8806 ± 0.0004 Å
• b: 18.8242 ± 0.0014 Å
• c: 11.1298 ± 0.0008 Å
• α: 90°
• β: 99.26 ± 0.005°
• γ: 90°
• Cell volume: 1009.21 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0913
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.1412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No