Information card for entry 2006808

Structure parameters

• Chemical name: 7-(1'-2-hydroxypropyl)-6-methyl-4-oxa-1-thiaspiro[5.4]dec-6-enyl p-methoxy benzoate
• Formula: C19 H24 O4 S
• Calculated formula: C19 H24 O4 S
• SMILES: S1CCO[C@@]21CCCC(=C2C)[C@H](OC(=O)c1ccc(OC)cc1)C
• 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: 6.62 ± 0.003 Å
• b: 11.322 ± 0.003 Å
• c: 12.297 ± 0.003 Å
• α: 90°
• β: 103.52 ± 0.03°
• γ: 90°
• Cell volume: 896.1 ± 0.5 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1169
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for all reflections: 0.232
• Weighted residual factors for significantly intense reflections: 0.14
• Goodness-of-fit parameter for all reflections: 1.128
• Goodness-of-fit parameter for significantly intense reflections: 1.192
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No