Information card for entry 2218550

Structure parameters

• Chemical name: Methyl 2-(5-bromo-2-methylnaphtho[2,1-b]furan-1-yl)acetate
• Formula: C16 H13 Br O3
• Calculated formula: C16 H13 Br O3
• SMILES: Brc1cc2oc(c(c2c2c1cccc2)CC(=O)OC)C
• Title of publication: Methyl 2-(5-bromo-2-methylnaphtho[2,1-<i>b</i>]furan-1-yl)acetate
• Authors of publication: Jevric, Martyn; Taylor, Dennis K.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o1168
• a: 17.05 ± 0.002 Å
• b: 14.5064 ± 0.0017 Å
• c: 5.366 ± 0.0007 Å
• α: 90°
• β: 96.443 ± 0.003°
• γ: 90°
• Cell volume: 1318.8 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• 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: 0.063
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes