Information card for entry 2007151

Structure parameters

• Chemical name: 4-Methyl-7,10-dihydro-7,8-benzocoumarin-8,9-oxide
• Formula: C14 H12 O3
• Calculated formula: C14 H12 O3
• SMILES: o1c(=O)cc(c2ccc3c(c12)C[C@H]1O[C@H]1C3)C.o1c(=O)cc(c2ccc3c(c12)C[C@@H]1O[C@@H]1C3)C
• Title of publication: 4-Methyl-7,10-dihydrobenzo[<i>h</i>]coumarin and 4-Methyl-7,8,9,10-tetrahydro-8,9-epoxybenzo[<i>h</i>]coumarin
• Authors of publication: Kandasamy Chinnakali; Hoong-Kun Fun; Kamaraj Sriraghavan; Vaylakkavoor T.Ramakrishnan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 4
• Pages of publication: 542 - 544
• a: 10.959 ± 0.001 Å
• b: 12.963 ± 0.001 Å
• c: 7.9905 ± 0.0008 Å
• α: 90°
• β: 106.081 ± 0.009°
• γ: 90°
• Cell volume: 1090.73 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0901
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections: 0.105
• Weighted residual factors for significantly intense reflections: 0.0909
• Goodness-of-fit parameter for all reflections: 0.828
• Goodness-of-fit parameter for significantly intense reflections: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No