Information card for entry 2001455

Structure parameters

• Chemical name: rel(1S,2R,4R,6S,9S,10R,11S)-4-methoxycarbonyl-1-methyl-tricyclo [7.4.0.0^2,6^]tridec-7-ene-10,11-diol-4,2-carbolactone monohydrate
• Formula: C17 H24 O7
• Calculated formula: C17 H24 O7
• SMILES: O.O[C@H]1CC[C@]2([C@@H]([C@H]1O)C=C[C@H]1[C@]32OC(=O)[C@@](C3)(C1)C(=O)OC)C.O.O[C@@H]1CC[C@@]2([C@H]([C@@H]1O)C=C[C@@H]1[C@@]32OC(=O)[C@](C3)(C1)C(=O)OC)C
• Title of publication: Functionalized hydrocarbons with condensed ring skeletons. XIII. A substituted 1-methyltricyclo[7.4.0.0^2,6^]tridec-7-ene
• Authors of publication: Michel, A. G.; Drouin, M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 8
• Pages of publication: 1500 - 1502
• a: 7.3138 ± 0.0005 Å
• b: 10.6101 ± 0.0006 Å
• c: 21.2238 ± 0.0011 Å
• α: 90°
• β: 94.443 ± 0.005°
• γ: 90°
• Cell volume: 1642.02 ± 0.17 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.073
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.033
• Goodness-of-fit parameter for significantly intense reflections: 1.62
• Diffraction radiation wavelength: 0.7093 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No