Information card for entry 2220926

Structure parameters

• Chemical name: 7-Nitro-1,2,3,4-tetrahydronaphthalene-1-spiro-2'-(1,3-dithiane)
• Formula: C13 H15 N O2 S2
• Calculated formula: C13 H15 N O2 S2
• SMILES: S1C2(SCCC1)CCCc1ccc(N(=O)=O)cc21
• Title of publication: 7-Nitro-1,2,3,4-tetrahydronaphthalene-1-spiro-2'-(1,3-dithiane)
• Authors of publication: Fun, Hoong-Kun; Kia, Reza; Maity, Annada C.; Goswami, Shyamaprosad
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o347
• a: 12.8673 ± 0.0001 Å
• b: 42.233 ± 0.0006 Å
• c: 9.1819 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4989.67 ± 0.1 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes