Information card for entry 2209864

Structure parameters

• Common name: Dammaradienyl acetate
• Chemical name: 4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl) hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate
• Formula: C32 H52 O2
• Calculated formula: C32 H52 O2
• SMILES: O(C(=O)C)[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@]1(CC[C@@H]2C(=C)CCC=C(C)C)C)C)C
• Title of publication: Dammaradienyl acetate
• Authors of publication: Rui Liu; Xiao-Bing Wang; Ling-Yi Kong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3544 - o3546
• a: 11.66 ± 0.004 Å
• b: 7.4 ± 0.003 Å
• c: 16.632 ± 0.006 Å
• α: 90°
• β: 91.654 ± 0.006°
• γ: 90°
• Cell volume: 1434.5 ± 0.9 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
• Residual factor for all reflections: 0.1123
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1565
• Weighted residual factors for all reflections included in the refinement: 0.192
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes