Information card for entry 4102865

Structure parameters

• Common name: D(-)-luciferin
• Formula: C11 H8 N2 O3 S2
• Calculated formula: C11 H8 N2 O3 S2
• SMILES: OC(=O)[C@@H]1N=C(SC1)C1Sc2c(N=1)ccc(O)c2
• Title of publication: Spectral-Structural Effects of the Keto-Enol-Enolate and Phenol-Phenolate Equilibria of Oxyluciferin
• Authors of publication: Panče Naumov; Manoj Kochunnoonny
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 11566 - 11579
• a: 5.3039 ± 0.0002 Å
• b: 9.4806 ± 0.0005 Å
• c: 23.0485 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1158.97 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No