Information card for entry 2013038

Structure parameters

• Common name: 2'3'-dehydrosalannol
• Chemical name: methyl (2aS,3R,5R,5aS,6S,6aS,8R,9aS,10aR,10bR,10cS)]- 8-(3-furyl)-2a,4,5,5a,6,6a,8,9,9a,10a,10b,10c-dodecahydro-3-hydroxy- 2a,5a,6a,7-tetramethyl-5-(3-methylbut-2-enoyloxy)-2H,3H- cyclopenta[4',5']furo[2',3':6,5]benzo[cd]isobenzofuran-6-acetate
• Formula: C32 H42 O8
• Calculated formula: C32 H42 O8
• SMILES: O([C@H]1C[C@@H](O)[C@@]2([C@@H]3[C@@H](OC2)[C@H]2O[C@H]4[C@@H]([C@]2([C@@H]([C@@]13C)CC(=O)OC)C)[C@H]([C@@H](C4)c1cocc1)C)C)C(=O)\C=C(C)/C
• Title of publication: 2',3'-Dehydrosalannol
• Authors of publication: Malathi, R; Rajan, S. S.; Gopalakrishnan, Geetha; Suresh, G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 11
• Pages of publication: o681 - o682
• a: 7.22 ± 0.002 Å
• b: 12.728 ± 0.002 Å
• c: 32.21 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2960 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.091
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes