Information card for entry 1503378

Structure parameters

• Formula: C25 H36 Br O5 P
• Calculated formula: C25 H36 Br O5 P
• SMILES: Brc1ccc(OC)cc1CC[C@@H]([C@@H]1CCC(=O)[C@@]1(C)CC=C)/C=C/P(=O)(OCC)OCC.Brc1ccc(OC)cc1CC[C@H]([C@H]1CCC(=O)[C@]1(C)CC=C)/C=C/P(=O)(OCC)OCC
• Title of publication: A novel, versatile D‒>BCD steroid construction strategy, illustrated by the enantioselective total synthesis of estrone.
• Authors of publication: Foucher, Vincent; Guizzardi, Benedetta; Groen, Marinus B.; Light, Mark; Linclau, Bruno
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 4
• Pages of publication: 680 - 683
• a: 35.9751 ± 0.0006 Å
• b: 11.4216 ± 0.0002 Å
• c: 13.04 ± 0.0002 Å
• α: 90°
• β: 102.239 ± 0.001°
• γ: 90°
• Cell volume: 5236.27 ± 0.15 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1068
• Residual factor for significantly intense reflections: 0.0875
• Weighted residual factors for significantly intense reflections: 0.1519
• Weighted residual factors for all reflections included in the refinement: 0.1587
• Goodness-of-fit parameter for all reflections included in the refinement: 3.145
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No