Information card for entry 2238953

Structure parameters

• Chemical name: (3a<i>R</i>,8b<i>R</i>)-3a,8b-Dihydroxy-1-(4-methoxyphenyl)-2-methylsulfanyl-3-nitro-1,8b-dihydroindeno[1,2-<i>b</i>]pyrrol-4(3a<i>H</i>)-one
• Formula: C19 H16 N2 O6 S
• Calculated formula: C19 H16 N2 O6 S
• SMILES: [C@@]12([C@@](C(=C(N2c2ccc(cc2)OC)SC)N(=O)=O)(C(=O)c2c1cccc2)O)O.[C@]12([C@](C(=C(N2c2ccc(cc2)OC)SC)N(=O)=O)(C(=O)c2c1cccc2)O)O
• Title of publication: (3a<i>R</i>,8b<i>R</i>)-3a,8b-Dihydroxy-1-(4-methoxyphenyl)-2-methylsulfanyl-3-nitro-1,8b-dihydroindeno[1,2-<i>b</i>]pyrrol-4(3a<i>H</i>)-one
• Authors of publication: Nagalakshmi, R. A.; Suresh, J.; Jeyachandran, V.; Kumar, R. Ranjith; Lakshman, P. L. Nilantha
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 12
• Pages of publication: o1849 - o1850
• a: 13.6601 ± 0.0007 Å
• b: 8.5782 ± 0.0005 Å
• c: 15.2373 ± 0.0008 Å
• α: 90°
• β: 97.684 ± 0.003°
• γ: 90°
• Cell volume: 1769.46 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0649
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.144
• Weighted residual factors for all reflections included in the refinement: 0.1553
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No