Information card for entry 4027835

Structure parameters

• Formula: C36 H44 O6
• Calculated formula: C36 H44 O6
• SMILES: [C@@H]12C(=O)[C@@]([C@@H]([C@@H]3[C@](C(=O)C=C[C@H]13)(O[C@@H]1C(=C(CCC1)C=C)CC=C)OC)C=C2)(O[C@@H]1C(=C(CCC1)C=C)CC=C)OC.[C@H]12C(=O)[C@]([C@H]([C@H]3[C@@](C(=O)C=C[C@@H]13)(O[C@H]1C(=C(CCC1)C=C)CC=C)OC)C=C2)(O[C@H]1C(=C(CCC1)C=C)CC=C)OC
• Title of publication: From Chiral ortho-Benzoquinone Monoketals to Nonracemic Indolinocodeines through Diels-Alder and Cope Reactions
• Authors of publication: Jihong Gao; Josephine Orso Simon; Russell Rodrigo; Abdeljalil Assoud
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 48 - 58
• a: 8.9733 ± 0.0018 Å
• b: 19.948 ± 0.004 Å
• c: 34.123 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6108 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.075
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.307
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No