Information card for entry 7119737

Structure parameters

• Common name: PROBENECID_PYRIDINE
• Formula: C18 H24 N2 O4 S
• Calculated formula: C18 H24 N2 O4 S
• SMILES: OC(=O)c1ccc(cc1)S(=O)(=O)N(CCC)CCC.n1ccccc1
• Title of publication: Symmetry assisted tuning of bending and brittle multi-component forms of probenecid.
• Authors of publication: Rao Khandavilli, U. B.; Bhogala, Balakrishna R.; Maguire, Anita R.; Lawrence, Simon E.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 23
• Pages of publication: 3381 - 3384
• a: 7.4241 ± 0.0008 Å
• b: 6.9988 ± 0.0008 Å
• c: 37.621 ± 0.004 Å
• α: 90°
• β: 94.21 ± 0.004°
• γ: 90°
• Cell volume: 1949.5 ± 0.4 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 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 all reflections: 0.1119
• Residual factor for significantly intense reflections: 0.0876
• Weighted residual factors for significantly intense reflections: 0.2346
• Weighted residual factors for all reflections included in the refinement: 0.2566
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No