Information card for entry 1551644

Structure parameters

• Formula: C10 H13 Cl F N O2
• Calculated formula: C10 H13 Cl F N O2
• SMILES: O1COc2c1cc(c(c2)F)CC([NH3+])C.[Cl-]
• Title of publication: Crystal Structure of a Fluoro Analogue of 3,4-(Methylenedioxy)amphetamine
• Authors of publication: Guillon, Jean; Pinaud, Noël; Marchivie, Mathieu; Ronga, Luisa; Benazzouz, Abdelhamid; Moreau, Stéphane
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2015
• Journal volume: 31
• Pages of publication: 23
• a: 24.679 ± 0.004 Å
• b: 9.873 ± 0.004 Å
• c: 9.253 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2254.5 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0993
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1479
• Weighted residual factors for all reflections included in the refinement: 0.173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No