Information card for entry 7126902

Structure parameters

• Common name: Clotrimazole
• Formula: C22 H17 Cl N2
• Calculated formula: C22 H17 Cl N2
• SMILES: Clc1c(cccc1)C(n1ccnc1)(c1ccccc1)c1ccccc1
• Title of publication: A general method for cultivating single crystals from melt microdroplets.
• Authors of publication: Ou, Xiao; Li, Xizhen; Rong, Haowei; Yu, Lian; Lu, Ming
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 69
• Pages of publication: 9950 - 9953
• a: 8.6846 ± 0.0001 Å
• b: 10.3809 ± 0.0002 Å
• c: 10.5107 ± 0.0002 Å
• α: 113.566 ± 0.002°
• β: 97.751 ± 0.001°
• γ: 96.767 ± 0.001°
• Cell volume: 845.09 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No