Information card for entry 4023131

Structure parameters

• Formula: C21 H13 N3 S3
• Calculated formula: C21 H13 N3 S3
• SMILES: S1C(Nc2c1cccc2)(c1sc2c(n1)cccc2)c1sc2c(n1)cccc2
• Title of publication: Methodology for the Preparation of 2-Argininylbenzothiazole
• Authors of publication: Birdella D. Kenney; Michael Breslav; Rosie Chang; Roland Glaser; Bruce D. Harris; Cynthia A. Maryanoff; John Mills; Armin Roessler; Brigitte Segmuller; Frank J. Villani, Jr.
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 9798 - 9801
• a: 14.559 ± 0.003 Å
• b: 8.4147 ± 0.0015 Å
• c: 15.738 ± 0.003 Å
• α: 90°
• β: 107.481 ± 0.003°
• γ: 90°
• Cell volume: 1839 ± 0.6 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No