Information card for entry 4505371

Structure parameters

• Formula: C18 H18 F3 N3 O3
• Calculated formula: C18 H18 F3 N3 O3
• SMILES: C(c1nc(c2cc(c(c(c2)C)OCCCc2cc(C)no2)C)no1)(F)(F)F
• Title of publication: Pleconaril Polymorphs: Crystal Structures of Form I and Form III, Evidence of the Enantiotropy, and Assessment of the Structural Purity
• Authors of publication: Coste, Servane; Schneider, Jean-Marie; Petit, Marie-Noëlle; Coquerel, Gérard
• Journal of publication: Crystal Growth & Design
• Year of publication: 2004
• Journal volume: 4
• Journal issue: 6
• Pages of publication: 1237
• a: 4.6696 ± 0.0004 Å
• b: 11.9275 ± 0.001 Å
• c: 15.883 ± 0.0014 Å
• α: 88.521 ± 0.001°
• β: 87.475 ± 0.001°
• γ: 80.675 ± 0.001°
• Cell volume: 871.94 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No