Information card for entry 1504098

Structure parameters

• Chemical name: 5-Benzoyl-4a-hydroxy-8a-methyl-6-propyl-octahydro-naphthalen-1-one
• Formula: C21 H28 O3
• Calculated formula: C21 H28 O3
• SMILES: O[C@@]12CCCC(=O)[C@@]1(CC[C@@H]([C@H]2C(=O)c1ccccc1)CCC)C.O[C@]12CCCC(=O)[C@]1(CC[C@H]([C@@H]2C(=O)c1ccccc1)CCC)C
• Title of publication: B-Alkylcatecholborane-mediated tandem radical conjugated addition-aldol cyclization.
• Authors of publication: Beauseigneur, Alice; Ericsson, Cecilia; Renaud, Philippe; Schenk, Kurt
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 16
• Pages of publication: 3778 - 3781
• a: 8.5042 ± 0.0011 Å
• b: 10.5571 ± 0.0013 Å
• c: 11.489 ± 0.0015 Å
• α: 110.098 ± 0.01°
• β: 95.633 ± 0.01°
• γ: 104.645 ± 0.01°
• Cell volume: 917.6 ± 0.2 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0712
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No