Information card for entry 1507557

Structure parameters

• Chemical name: rel-(1S,2R,3S,6R)-6-Azido-2-bromo-4-cyclohexene-1,3-diol ?
• Formula: C6 H8 Br N3 O2
• Calculated formula: C6 H8 Br N3 O2
• SMILES: Br[C@H]1[C@@H](C=C[C@@H]([C@H]1O)N=N#N)O.Br[C@@H]1[C@H](C=C[C@H]([C@@H]1O)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: 17.6335 ± 0.0011 Å
• b: 11.7727 ± 0.0008 Å
• c: 8.5975 ± 0.0005 Å
• α: 90°
• β: 100.718 ± 0.002°
• γ: 90°
• Cell volume: 1753.65 ± 0.19 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: 0.0988
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for all reflections: 0.1252
• Weighted residual factors for significantly intense reflections: 0.1155
• Goodness-of-fit parameter for all reflections: 0.906
• Goodness-of-fit parameter for significantly intense reflections: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No