Information card for entry 2215123

Structure parameters

• Chemical name: 3-Butyl-1H-isochromen-1-one
• Formula: C13 H14 O2
• Calculated formula: C13 H14 O2
• SMILES: O=c1oc(cc2c1cccc2)CCCC
• Title of publication: 3-Butyl-1<i>H</i>-isochromen-1-one
• Authors of publication: Venkatesha R. Hathwar; P. Manivel; F. Nawaz Khan; T. N. Guru Row
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3707 - o3707
• a: 8.3929 ± 0.0012 Å
• b: 14.862 ± 0.002 Å
• c: 8.888 ± 0.0012 Å
• α: 90°
• β: 95.963 ± 0.002°
• γ: 90°
• Cell volume: 1102.6 ± 0.3 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 3
• 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: 0.1015
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes