Information card for entry 4513070

Structure parameters

• Common name: Clotrimazole-Caffeic acid-anisole
• Chemical name: Clotrimazole-Caffeic acid-anisole
• Formula: C39 H32 Cl N2 O5
• Calculated formula: C39 H32 Cl N2 O5
• SMILES: Clc1c(C(n2c[nH+]cc2)(c2ccccc2)c2c(cccc2)C)cccc1.[O-]C(=O)/C=C/c1cc(O)c(O)cc1.O(c1ccccc1)C
• 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: 12.4974 ± 0.0017 Å
• b: 14.527 ± 0.002 Å
• c: 17.789 ± 0.002 Å
• α: 90°
• β: 96.028 ± 0.002°
• γ: 90°
• Cell volume: 3211.7 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.084
• Residual factor for significantly intense reflections: 0.0754
• Weighted residual factors for significantly intense reflections: 0.2285
• Weighted residual factors for all reflections included in the refinement: 0.2375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No