Information card for entry 4027927

Structure parameters

• Formula: C25 H29 N O3
• Calculated formula: C25 H29 N O3
• SMILES: C1COCCN1[C@@H]1c2ccccc2O[C@]2(C=Cc3ccccc3O2)[C@H]1CCCC.C1COCCN1[C@H]1c2ccccc2O[C@@]2(C=Cc3ccccc3O2)[C@@H]1CCCC
• Title of publication: Concise Synthesis of α-Substituted 2-Benzofuranmethamines and other 2-Subsituted Benzofurans via α-Substituted 2-Benzofuranmethyl Carbocation Intermediates
• Authors of publication: Nikhom Wongsa; Ubonta Sommart; Thunwadee Ritthiwigrom; Arife Yazici; Somdej Kanokmedhakul; Kwanjai Kanokmedhakul; Anthony C. Willis; Stephen G. Pyne
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 1138 - 1148
• a: 10.322 ± 0.0002 Å
• b: 10.6609 ± 0.0002 Å
• c: 11.5882 ± 0.0002 Å
• α: 109.332 ± 0.0012°
• β: 111.752 ± 0.0013°
• γ: 99.3681 ± 0.0013°
• Cell volume: 1056.67 ± 0.04 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for all reflections: 0.1051
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No