Information card for entry 7204296

Structure parameters

• Chemical name: 3,4-diethoxy-2-thienyldi(tert-butyl)methanol
• Formula: C17 H30 O3 S
• Calculated formula: C17 H30 O3 S
• SMILES: s1c(c(OCC)c(OCC)c1)C(O)(C(C)(C)C)C(C)(C)C
• Title of publication: Hydrogen bonding and steric effects on rotamerization in 3,4-alkylenedioxy-, 3-alkoxy- and 3,4-dialkoxy-2-thienyldi(tert-butyl)methanols: an NMR, IR and X-ray crystallographic studyElectronic supplementary information (ESI) available: NMR data; activation parameters for rotation; MMFF94 steric energies and alkoxy group geometries; thermodynamic data; quantum mechanical calculations of geometries; bond lengths, bond angles and torsion angles of 8A-Et; NMR and IR data on new compounds. See http://www.rsc.org/suppdata/p2/b1/b109612p/
• Authors of publication: Lomas, John S.; Adenier, Alain; Gao, Kun; Maurel, François; Vaissermann, Jacqueline
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2002
• Journal issue: 2
• Pages of publication: 216
• a: 12.367 ± 0.003 Å
• b: 11.139 ± 0.002 Å
• c: 14.127 ± 0.003 Å
• α: 90°
• β: 112.72 ± 0.02°
• γ: 90°
• Cell volume: 1795.1 ± 0.7 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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 significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.0742
• Goodness-of-fit parameter for significantly intense reflections: 1.23
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No