Information card for entry 2007456

Structure parameters

• Chemical name: (3R,4S)-N-Benzyl-4,5-dihydroxy-3-(hydroxyamino)-4,5-O-isopropylidene-1-pentyne
• Formula: C15 H19 N O3
• Calculated formula: C15 H19 N O3
• SMILES: ON([C@H](C#C)[C@@H]1OC(OC1)(C)C)Cc1ccccc1
• Title of publication: Structures of Chiral Hydroxylamines. VI. (3<i>R</i>,4<i>S</i>)-<i>N</i>-Benzyl-4,5-dihydroxy-3-(hydroxyamino)-4,5-<i>O</i>-isopropylidene-1-pentyne
• Authors of publication: Merino, Pedro; Merchan, Francisco L.; Tejero, Tomas; Franco, Santiago
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 7
• Pages of publication: 1003 - 1004
• a: 13.24 ± 0.005 Å
• b: 13.24 ± 0.005 Å
• c: 7.157 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 120 ± 0.005°
• Cell volume: 1086.5 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for all reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections: 1.062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No