Information card for entry 2014657

Structure parameters

• Chemical name: 2-[4-chloro-2-fluoro-5-(prop-2-ynyloxy)phenyl]-1,3,4,5,6,7- hexahydroisoindole-1,3-dione
• Formula: C17 H13 Cl F N O3
• Calculated formula: C17 H13 Cl F N O3
• SMILES: Clc1cc(F)c(N2C(=O)C3=C(C2=O)CCCC3)cc1OCC#C
• Title of publication: Two isomeric 2-[4-chloro-2-fluoro-5-(prop-2-ynyloxy)phenyl]hexahydroisoindole-1,3-dione compounds
• Authors of publication: Bin Li; Hai-Bin Song; Chi-Tung Hsu; Ke-Liang Zhang; Chao Wu; Hua-Zheng Yang
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: o114 - o117
• a: 9.313 ± 0.005 Å
• b: 9.38 ± 0.005 Å
• c: 10.485 ± 0.006 Å
• α: 99.663 ± 0.009°
• β: 104.263 ± 0.009°
• γ: 112.778 ± 0.008°
• Cell volume: 782.1 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0632
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No