Information card for entry 2219693

Structure parameters

• Common name: 3-(3-Chlorobenzyl)isocoumarin
• Chemical name: 3-(3-Chlorobenzyl)-1<i>H</i>-isochromen-1-one
• Formula: C16 H11 Cl O2
• Calculated formula: C16 H11 Cl O2
• SMILES: Clc1cc(Cc2oc(=O)c3c(c2)cccc3)ccc1
• Title of publication: 3-(3-Chlorobenzyl)-1<i>H</i>-isochromen-1-one
• Authors of publication: Abid, Obaid-Ur-Rehman; Qadeer, Ghulam; Rama, Nasim Hasan; Ruzicka, Ales; Padelkova, Zdenka
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o2018
• a: 8.1411 ± 0.0008 Å
• b: 15.0269 ± 0.0014 Å
• c: 16.408 ± 0.0016 Å
• α: 91.696 ± 0.008°
• β: 98.478 ± 0.008°
• γ: 102.624 ± 0.006°
• Cell volume: 1933.4 ± 0.3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1488
• Residual factor for significantly intense reflections: 0.0927
• Weighted residual factors for significantly intense reflections: 0.2365
• Weighted residual factors for all reflections included in the refinement: 0.2803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes