Information card for entry 2311243

Structure parameters

• Chemical name: 4'-Phenyl-3,4-dihydro-2<i>H</i>-spiro[naphthalene-1,3'-[1,2,4]triazole]-5'-thione
• Formula: C17 H15 N3 S
• Calculated formula: C17 H15 N3 S
• SMILES: S=C1N=N[C@]2(N1c1ccccc1)CCCc1ccccc21
• Title of publication: 4'-Phenyl-3,4-di-hydro-2H-spiro-[naph-tha-lene-1,3'-[1,2,4]triazole]-5'-thione.
• Authors of publication: Mague, Joel T.; Akkurt, Mehmet; Mohamed, Shaaban K.; Hassan, Alaa A.; Albayati, Mustafa R.
• Journal of publication: Acta crystallographica. Section E, Structure reports online
• Year of publication: 2014
• Journal volume: 70
• Journal issue: Pt 6
• Pages of publication: o740 - 1
• a: 6.2091 ± 0.0009 Å
• b: 13.1804 ± 0.0019 Å
• c: 17.391 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1423.3 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.04
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.0851
• 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