Information card for entry 1507558

Structure parameters

• Chemical name: rel-(1S,2S,3S,4R,5S,6S)-4-Azido-2-bromo-5,6-epoxycyclohexane-1,3-diol ?
• Formula: C6 H8 Br N3 O3
• Calculated formula: C6 H8 Br N3 O3
• SMILES: Br[C@@H]1[C@@H]([C@H]([C@@H]2[C@H]([C@H]1O)O2)N=N#N)O.Br[C@H]1[C@H]([C@@H]([C@H]2[C@@H]([C@@H]1O)O2)N=N#N)O
• Title of publication: Enantioselective Synthesis of (−)-LL-C10037α from Benzoquinone
• Authors of publication: Murphy, Sean T.; Bencsik, Josef R.; Johnson, Carl R.
• Journal of publication: Organic Letters
• Year of publication: 1999
• Journal volume: 1
• Journal issue: 9
• Pages of publication: 1483
• a: 17.4244 ± 0.001 Å
• b: 11.7782 ± 0.0006 Å
• c: 8.6105 ± 0.0005 Å
• α: 90°
• β: 92.531 ± 0.001°
• γ: 90°
• Cell volume: 1765.39 ± 0.17 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0562
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for all reflections: 0.0794
• Weighted residual factors for significantly intense reflections: 0.0731
• Goodness-of-fit parameter for all reflections: 0.94
• Goodness-of-fit parameter for significantly intense reflections: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No