Information card for entry 2204998

Structure parameters

• 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: [C@@H]1(C=C2[C@@](Cc3c1cc(c(c3OC(=O)C)OC(=O)C)C(C)C)(C)OC(=O)CC2(C)C)OC(=O)C
• Title of publication: Bharangin triacetate
• Authors of publication: K. Ravikumar; B. Sridhar; M. Marathanda Murthy
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: o380 - o382
• a: 10.4278 ± 0.0005 Å
• b: 13.3828 ± 0.0006 Å
• c: 18.0857 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2523.9 ± 0.2 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: 0.055
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.1285
• Goodness-of-fit parameter for all reflections included in the refinement: 1.246
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No