Information card for entry 4103922

Structure parameters

• Formula: C13 H12 N2 O2 S2
• Calculated formula: C13 H12 N2 O2 S2
• SMILES: S1C(=NC(=O)C1(C)C)c1sc2c(n1)ccc(OC)c2
• Title of publication: Spectroscopic Studies of the Light-Color Modulation Mechanism of Firefly (Beetle) Bioluminescence
• Authors of publication: Takashi Hirano; Yosuke Hasumi; Kazuhiro Ohtsuka; Shojiro Maki; Haruki Niwa; Minoru Yamaji; Daisuke Hashizume
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 2385 - 2396
• a: 6.8862 ± 0.0014 Å
• b: 12.4986 ± 0.0017 Å
• c: 16.205 ± 0.003 Å
• α: 101.436 ± 0.006°
• β: 101.429 ± 0.008°
• γ: 96.34 ± 0.013°
• Cell volume: 1323.6 ± 0.4 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1011
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1511
• Weighted residual factors for all reflections included in the refinement: 0.176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No