Information card for entry 4104874

Structure parameters

• Common name: 5-methyloxyluciferin
• Formula: C11 H8 N2 O2 S2
• Calculated formula: C11 H8 N2 O2 S2
• SMILES: s1c(nc(O)c1C)c1sc2cc(O)ccc2n1
• 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: 6.3027 ± 0.0004 Å
• b: 14.8046 ± 0.001 Å
• c: 11.6515 ± 0.0007 Å
• α: 90°
• β: 91.419 ± 0.004°
• γ: 90°
• Cell volume: 1086.86 ± 0.12 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: 0.0546
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No