Information card for entry 2201983

Structure parameters

• Chemical name: (1S,8S,11S,16S,2R,5R,12R,15R,21R)-1-hydroxy-2,12-dimethyl-3-oxo-4,9,18- trioxahexacyclo[14.2.2^15,16^.0^2,21^.0^7,15^.0^8,12^]henicos-6-en-11-yl acetate
• Formula: C22 H28 O7
• Calculated formula: C22 H28 O7
• SMILES: C1C[C@]2([C@]3([C@@H]4[C@@H](C=C5[C@H]([C@@]14CO2)CC[C@@]1([C@H]5OC[C@H]1OC(=O)C)C)OC3=O)C)O
• Title of publication: The acetyl derivative of humirianthol
• Authors of publication: Robert A. Burrow; Ademir F. Morel; Ilmar B. Graebner; David H. Farrar; Alan J. Lough
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 3
• Pages of publication: o347 - o349
• a: 6.6478 ± 0.0005 Å
• b: 12.8381 ± 0.0008 Å
• c: 23.3409 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1992 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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 all reflections: 0.0865
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.1458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No