Information card for entry 7243474

Structure parameters

• Common name: Clotrimazole 2,3-dihydroxybenzoate
• Chemical name: 1-((2-chlorophenyl)(diphenyl)methyl)-1H-imidazol-3-ium 2,3-dihydroxybenzoate
• Formula: C29 H23 Cl N2 O4
• Calculated formula: C29 H23 Cl N2 O4
• SMILES: Clc1c(cccc1)C(n1c[nH+]cc1)(c1ccccc1)c1ccccc1.Oc1c(O)cccc1C(=O)[O-]
• Title of publication: Multicomponent crystals of clotrimazole: a combined theoretical and experimental study
• Authors of publication: Li, Chang; Wu, Di; Li, Jiulong; Ji, Xu; Qi, Luguang; Sun, Qin; Wang, Aiyu; Xie, Chuang; Gong, Junbo; Chen, Wei
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 39
• Pages of publication: 6977 - 6993
• a: 21.0772 ± 0.0007 Å
• b: 8.2738 ± 0.0003 Å
• c: 13.8978 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2423.62 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0649
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No