Information card for entry 4027447

Structure parameters

• Common name: frows03
• Formula: C16 H13 D5 O
• Calculated formula: C16 H13 D5 O
• SMILES: c1(ccccc1c1c([2H])c([2H])c([2H])c([2H])c1[2H])C(OC)CC
• Title of publication: Cycloaromatization Protocol for Synthesis of Polysubstituted Phenol Derivatives: Method Development and Mechanistic Studies
• Authors of publication: William T. Spencer; Alison J. Frontier
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 7730 - 7736
• a: 11.1006 ± 0.0018 Å
• b: 15.181 ± 0.002 Å
• c: 7.5819 ± 0.0012 Å
• α: 90°
• β: 90.084 ± 0.003°
• γ: 90°
• Cell volume: 1277.7 ± 0.3 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 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: 0.1003
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.1677
• Weighted residual factors for all reflections included in the refinement: 0.1898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No