Information card for entry 2221095

Structure parameters

• Common name: 3-benzyl-3,4-dihydroisocumarin
• Chemical name: 3-Benzylisochroman-1-one
• Formula: C16 H14 O2
• Calculated formula: C16 H14 O2
• SMILES: O=C1OC(Cc2ccccc12)Cc1ccccc1
• Title of publication: 3-Benzylisochroman-1-one
• Authors of publication: Babar, Tariq Mahmood; Qadeer, Ghulam; Rama, Nasim Hasan; Khawar Rauf, Muhammad; Wong, Wai-Yeung
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: o498
• a: 12.503 ± 0.005 Å
• b: 8.02 ± 0.0009 Å
• c: 12.892 ± 0.005 Å
• α: 90°
• β: 102.43 ± 0.02°
• γ: 90°
• Cell volume: 1262.4 ± 0.7 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0487
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.1357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes