Information card for entry 2201982

Structure parameters

• Formula: C16 H14 N2 S
• Calculated formula: C16 H14 N2 S
• SMILES: c12ccccc1N=C1C(C2)Sc2c(cccc2)N1C
• Title of publication: 6-Methyl-11<i>a</i>,12-dihydro-6<i>H</i>-quino[3,2-<i>b</i>][1,4]benzothiazine: an amidine formed under unusual conditions
• Authors of publication: Luck, Rudy L.; Li, Kexue; Bates, Dallas K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 3
• Pages of publication: o302 - o303
• a: 22.775 ± 0.004 Å
• b: 5.381 ± 0.001 Å
• c: 10.587 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1297.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for all reflections included in the refinement: 0.099
• 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: Yes