Information card for entry 2210097

Structure parameters

• Chemical name: (3S,2'S,5'S,6'R,8'R,10'R)-3-Hydroxy-4-[5'-hydroxy-10'-hydroxymethyl-5'-methyl- 1',7',9'-trioxadispiro[5.1.5.2]pentadec-2'-yl]but-1-ene
• Formula: C18 H30 O6
• Calculated formula: C18 H30 O6
• SMILES: OC[C@@H]1O[C@@]2(O[C@]3(O[C@@H](CC[C@@]3(O)C)C[C@H](O)C=C)CC2)CCC1
• Title of publication: (3<i>S</i>,2'<i>S</i>,5'<i>S</i>,6'<i>R</i>,8'<i>R</i>,10'<i>R</i>)-3-Hydroxy-4-(5'-hydroxy-10'-hydroxymethyl-5'-methyl-1',7',9'-trioxadispiro[5.1.5.2]pentadec-2'-yl)but-1-ene
• Authors of publication: Tetsuzo Ito; Kuniyo Yamada; Masanobu Midorikawa; Takeshi Noda
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o3968 - o3969
• a: 11.822 ± 0.005 Å
• b: 16.841 ± 0.008 Å
• c: 9.117 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1815.1 ± 1.5 ų
• Cell temperature: 296.1 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections included in the refinement: 0.041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.534
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes