Information card for entry 7126904

Structure parameters

• Common name: Ciclopirox
• Formula: C12 H17 N O2
• Calculated formula: C12 H17 N O2
• SMILES: n1(O)c(C2CCCCC2)cc(cc1=O)C
• 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: 25.3104 ± 0.0004 Å
• b: 27.6509 ± 0.0004 Å
• c: 19.1485 ± 0.0002 Å
• α: 90°
• β: 96.126 ± 0.001°
• γ: 90°
• Cell volume: 13324.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0978
• Residual factor for significantly intense reflections: 0.0772
• Weighted residual factors for significantly intense reflections: 0.2011
• Weighted residual factors for all reflections included in the refinement: 0.2196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No