Information card for entry 1520148

Structure parameters

• Formula: C21 H19 N O5 S
• Calculated formula: C21 H19 N O5 S
• SMILES: s1c([C@]23O[C@]([C@@H]4C(=O)N(C(=O)[C@H]24)c2ccccc2)(CC3)C(=O)OCC)ccc1.s1c([C@@]23O[C@@]([C@H]4C(=O)N(C(=O)[C@@H]24)c2ccccc2)(CC3)C(=O)OCC)ccc1
• Title of publication: C21H19NO5S
• Authors of publication: McDonald, E.; Horton, Peter N.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2008
• Pages of publication: 591
• a: 9.5497 ± 0.0004 Å
• b: 10.3189 ± 0.0004 Å
• c: 11.1034 ± 0.0004 Å
• α: 104.436 ± 0.002°
• β: 107.828 ± 0.002°
• γ: 104.17 ± 0.002°
• Cell volume: 945.56 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0626
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No