Information card for entry 2230886

Structure parameters

• Chemical name: 7-Methoxy-3,4-dihydronaphthalen-1(2<i>H</i>)-one
• Formula: C11 H12 O2
• Calculated formula: C11 H12 O2
• SMILES: O=C1c2cc(OC)ccc2CCC1
• Title of publication: 7-Methoxy-3,4-dihydronaphthalen-1(2<i>H</i>)-one
• Authors of publication: Jasinski, Jerry P.; Golen, James A.; Sekar, S.; Yathirajan, H. S.; Naik, Nagaraja
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1646
• a: 7.4303 ± 0.0004 Å
• b: 7.4614 ± 0.0004 Å
• c: 16.4393 ± 0.0008 Å
• α: 90°
• β: 90.976 ± 0.004°
• γ: 90°
• Cell volume: 911.27 ± 0.08 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.0531
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes