Information card for entry 8101359

Structure parameters

• Formula: C15 H22 O7
• Calculated formula: C15 H22 O7
• SMILES: [C@@H]12[C@@H]3O[C@@]4(O[C@@H]3C[C@@](O)(C(=O)O1)C2)C(OC)(OC)CCCC4
• Title of publication: Crystal structure of (1R,2R,4S,6R,8S)-2',2'-dimethoxy-8-hydroxyspiro [3,5,10-trioxa-tricyclo[6.2.1.0^2,6^]undecan-4,1'-cyclohexan]-9-one monohydrate, C~15~H~24~O~8~ and of (1R,2R,4R,6R,8S)-2',2'-dimethoxy- 8-hydroxyspiro[3,5,10-trioxa- tricyclo[6.2.1.0^2,6^]undecan-4,1'-cyclohexan]- 9-one, C~15~H~22~O~7~
• Authors of publication: Kelling, Alexandra; Schilde, Uwe; Sefkow, Michael
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2000
• Journal volume: 215
• Journal issue: 4
• Pages of publication: 515 - 518
• a: 12.2868 ± 0.0008 Å
• b: 8.2168 ± 0.0005 Å
• c: 14.8921 ± 0.0009 Å
• α: 90°
• β: 98.571 ± 0.005°
• γ: 90°
• Cell volume: 1486.69 ± 0.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No