Information card for entry 2006807

Structure parameters

• Chemical name: 5(R),7-(1(S)-hydroxybenzyl)-6-methyl-4-oxa-1-thiaspiro[5.4]dec-6-ene
• Formula: C16 H20 O2 S
• Calculated formula: C16 H20 O2 S
• SMILES: S1CCO[C@]21CCCC(=C2C)[C@H](O)c1ccccc1.S1CCO[C@@]21CCCC(=C2C)[C@@H](O)c1ccccc1
• Title of publication: Oxa-thia-spiro-decene Derivatives
• Authors of publication: Parvez, Masood; Jeyaraj, Duraiswamy A.; Yadav, Veejendra K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 12
• Pages of publication: 1961 - 1963
• a: 10.955 ± 0.002 Å
• b: 11.186 ± 0.002 Å
• c: 6.221 ± 0.002 Å
• α: 97.13 ± 0.02°
• β: 100.69 ± 0.02°
• γ: 79.52 ± 0.02°
• Cell volume: 733.4 ± 0.3 ų
• Cell temperature: 170 ± 1 K
• Ambient diffraction temperature: 170 ± 1 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: 0.0764
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for all reflections: 0.1529
• Weighted residual factors for significantly intense reflections: 0.1219
• Goodness-of-fit parameter for all reflections: 1.001
• Goodness-of-fit parameter for significantly intense reflections: 1.009
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No