Information card for entry 2205216

Structure parameters

• Common name: Bharangin triacetate
• Chemical name: 6,10-bis(acetyloxy)-8-isopropyl-4,4,11a-trimethyl-2-oxo-2,3,4,6,11,11a- hexahydrobenzo[5,6]cyclohepta[1,2-b]pyran-9-yl acetate
• Formula: C26 H32 O8
• Calculated formula: C26 H32 O8
• SMILES: CC(=O)O[C@@H]1C=C2C(C)(C)CC(=O)O[C@]2(Cc2c1cc(C(C)C)c(c2OC(=O)C)OC(=O)C)C
• Title of publication: A stereoisomer of bharangin triacetate
• Authors of publication: Ravikumar, K.; Sridhar, B.; Marthanda Murthy, M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: o687 - o689
• a: 8.1986 ± 0.0005 Å
• b: 14.0252 ± 0.0009 Å
• c: 23.482 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2700.1 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0632
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1551
• Weighted residual factors for all reflections included in the refinement: 0.158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes