Information card for entry 7051959

Structure parameters

• Formula: C15 H11 N O3 S
• Calculated formula: C15 H11 N O3 S
• SMILES: S1c2c(cccc2)C(=O)N(c2c1cccc2)CC(=O)O
• Title of publication: Investigation on the flexibility of chiral tricyclic derivatives
• Authors of publication: Altamura, Maria; Dapporto, Paolo; Guidi, Antonio; Harmat, Nicholas J. S.; Jierry, Loïc; Libralesso, Elisa; Paoli, Paola; Rossi, Patrizia
• Journal of publication: New Journal of Chemistry
• Year of publication: 2008
• Journal volume: 32
• Journal issue: 9
• Pages of publication: 1617
• a: 7.768 ± 0.0009 Å
• b: 11.736 ± 0.001 Å
• c: 14.923 ± 0.002 Å
• α: 90°
• β: 104.66 ± 0.01°
• γ: 90°
• Cell volume: 1316.2 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1361
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 0.887
• Diffraction radiation wavelength: 1.54018 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No