Information card for entry 2004115

Structure parameters

• Formula: C17 H11 Cl O4 S
• Calculated formula: C17 H11 Cl O4 S
• SMILES: Clc1ccc(cc1)S(=O)(=O)/C=C/c1coc2c(c1=O)cccc2
• Title of publication: 3-[2-(4-Chlorophenylsulfonyl)ethenyl]-4<i>H</i>-1-benzopyran-4-one
• Authors of publication: Krishnaiah, M.; Narayana Raju, K. V.; Lu, I-L.; Chen, Y.-S.; Narasinga Rao, S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 11
• Pages of publication: 2429 - 2430
• a: 17.5076 ± 0.0001 Å
• b: 6.6859 ± 0.0001 Å
• c: 13.0147 ± 0.0001 Å
• α: 90°
• β: 94.48 ± 0.01°
• γ: 90°
• Cell volume: 1518.77 ± 0.03 ų
• Cell temperature: 23 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.05
• Goodness-of-fit parameter for significantly intense reflections: 1.48
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No