Information card for entry 2219529

Structure parameters

• Common name: 3-(Cyclohexylsulfanyl)-2-(4-methylphenyl)-5,7-dinitro-1H-indole
• Chemical name: 3-(Cyclohexylsulfanyl)-2-(4-methylphenyl)-5,7-dinitro-1<i>H</i>-indole
• Formula: C21 H21 N3 O4 S
• Calculated formula: C21 H21 N3 O4 S
• SMILES: S(c1c2c([nH]c1c1ccc(cc1)C)c(cc(c2)N(=O)=O)N(=O)=O)C1CCCCC1
• Title of publication: 3-Cyclohexylsulfanyl-2-(4-methylphenyl)-5,7-dinitro-1<i>H</i>-indole
• Authors of publication: Ramesh, P.; Subbiahpandi, A.; Manikannan, Ramaiyan; Muthusubramanian, S.; Ponnuswamy, M. N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o1890
• a: 6.1009 ± 0.0003 Å
• b: 8.5237 ± 0.0004 Å
• c: 19.1522 ± 0.001 Å
• α: 83.551 ± 0.003°
• β: 84.184 ± 0.003°
• γ: 81.157 ± 0.002°
• Cell volume: 974.3 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0697
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1424
• Weighted residual factors for all reflections included in the refinement: 0.1701
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes