Information card for entry 4036136

Structure parameters

• Formula: C13 H19 Br O2
• Calculated formula: C13 H19 Br O2
• SMILES: BrC1=C(OC)C[C@H]([C@@H](C1=O)CC=C(C)C)C.BrC1=C(OC)C[C@@H]([C@H](C1=O)CC=C(C)C)C
• Title of publication: Synthesis of substituted resorcinol monomethyl ethers from 2-bromo-3-methoxycyclohex-2-en-1-ones.
• Authors of publication: Shao, Wenjie; Clive, Derrick L. J.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 6
• Pages of publication: 3211 - 3216
• a: 12.7178 ± 0.0004 Å
• b: 7.5494 ± 0.0002 Å
• c: 14.0334 ± 0.0004 Å
• α: 90°
• β: 109.232 ± 0.0003°
• γ: 90°
• Cell volume: 1272.18 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0232
• Residual factor for significantly intense reflections: 0.0208
• Weighted residual factors for significantly intense reflections: 0.0538
• Weighted residual factors for all reflections included in the refinement: 0.055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No