Information card for entry 7216452

Structure parameters

• Formula: C15 H18 Cl N3 O
• Calculated formula: C15 H18 Cl N3 O
• SMILES: c1(ccc(cc1)C[C@H](C(=O)C(C)(C)C)n1cncn1)Cl
• Title of publication: Racemic compound versus conglomerate: concerning the crystal chemistry of the triazoylketone, 1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pentan-3-one
• Authors of publication: Davey, Roger J.; Sadiq, Ghazala; Seaton, Colin C.; Pritchard, Robin G.; Coquerel, Gerard; Rougeot, Celine
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 21
• Pages of publication: 4377
• a: 5.7765 ± 0.0006 Å
• b: 13.4566 ± 0.0013 Å
• c: 19.456 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1512.4 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0881
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No