Information card for entry 4026892

Structure parameters

• Chemical name: 1-(6-bromo-2-methoxynaphthalen-1-yl)isochroman
• Formula: C20 H18 O2
• Calculated formula: C20 H18 O2
• SMILES: O(C)c1ccc(c2ccccc12)C1OCCc2c1cccc2
• Title of publication: Oxidative Arylation of Isochroman
• Authors of publication: Soo J. Park; Jason R. Price; Matthew H. Todd
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 949 - 955
• a: 11.606 ± 0.0002 Å
• b: 18.287 ± 0.0002 Å
• c: 7.1396 ± 0.0001 Å
• α: 90°
• β: 103.762 ± 0.002°
• γ: 90°
• Cell volume: 1471.8 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0397
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No