Information card for entry 4513072

Structure parameters

• Common name: Clotrimazole-2,4,6-Trihydroxybenzoic acid
• Chemical name: Clotrimazole-2,4,6-Trihydroxybenzoic acid
• Formula: C29 H23 Cl N2 O5
• Calculated formula: C29 H23 Cl N2 O5
• SMILES: Clc1c(C([n+]2cc[nH]c2)(c2ccccc2)c2ccccc2)cccc1.O=C([O-])c1c(O)cc(O)cc1O
• Title of publication: Soluble Salts and Cocrystals of Clotrimazole
• Authors of publication: Mittapalli, Sudhir; Mannava, M. K. Chaitanya; Khandavilli, U. B. Rao; Allu, Suryanarayana; Nangia, Ashwini
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 5
• Pages of publication: 2493
• a: 12.0214 ± 0.0014 Å
• b: 13.8128 ± 0.0016 Å
• c: 15.9926 ± 0.0018 Å
• α: 90°
• β: 97.934 ± 0.002°
• γ: 90°
• Cell volume: 2630.1 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1542
• Residual factor for significantly intense reflections: 0.0827
• Weighted residual factors for significantly intense reflections: 0.1378
• Weighted residual factors for all reflections included in the refinement: 0.1615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No