Information card for entry 4028344

Structure parameters

• Formula: C25 H32 Br N O4
• Calculated formula: C25 H32 Br N O4
• SMILES: Brc1ccc(cc1)NC(=O)OC[C@H](C)[C@H]1CC[C@@H]([C@@H](O1)CCOCc1ccccc1)C.Brc1ccc(cc1)NC(=O)OC[C@@H](C)[C@@H]1CC[C@H]([C@H](O1)CCOCc1ccccc1)C
• Title of publication: A Study of Exocyclic Radical Reductions of Polysubstituted Tetrahydropyrans
• Authors of publication: François Godin; Michel Prévost; Frédérick Viens; Philippe Mochirian; Jean-François Brazeau; Serge I. Gorelsky; Yvan Guindon
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 6075 - 6103
• a: 5.0201 ± 0.0002 Å
• b: 14.0677 ± 0.0006 Å
• c: 17.2224 ± 0.0008 Å
• α: 91.016 ± 0.002°
• β: 92.727 ± 0.002°
• γ: 98.655 ± 0.002°
• Cell volume: 1200.67 ± 0.09 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0327
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No