Information card for entry 1505377

Structure parameters

• Formula: C13 H18 Br2 O5
• Calculated formula: C13 H18 Br2 O5
• SMILES: [C@@]12([C@H]3C[C@]([C@@]4([C@]1(OC4)OC3(C)C)O)(C2(OC)OC)Br)Br
• Title of publication: Serendipitously discovered diazomethane-mediated novel molecular rearrangements of norbornyl alpha-ketohemiketals.
• Authors of publication: Khan, Faiz Ahmed; Rao, G. Hari Mangeswara; Satapathy, Rashmirekha; Parasuraman, Karuppasamy
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 8
• Pages of publication: 1581 - 1584
• a: 8.5183 ± 0.0008 Å
• b: 10.7917 ± 0.001 Å
• c: 16.3 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1498.4 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0526
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No