Information card for entry 2217422

Structure parameters

• Chemical name: (1R,2R,3R,4R,5S)-2,3-Bis[(2S')-2-acetoxy-2-phenylacetoxy]-4-azido-1-[(2,4- dinitrophenyl)hydrazonomethyl]bicyclo[3.1.0]hexane
• Formula: C33 H29 N7 O12
• Calculated formula: C33 H29 N7 O12
• SMILES: O=N(=O)c1c(N\N=C\[C@]23[C@@H](OC(=O)[C@@H](OC(=O)C)c4ccccc4)[C@H](OC(=O)[C@@H](OC(=O)C)c4ccccc4)[C@H](N=N#N)[C@H]2C3)ccc(N(=O)=O)c1
• Title of publication: (1<i>R</i>,2<i>R</i>,3<i>R</i>,4<i>R</i>,5<i>S</i>)-2,3-Bis[(2<i>S</i>')-2-acetoxy-2-phenylacetoxy]-4-azido-1-[(2,4-dinitrophenyl)hydrazonomethyl]bicyclo[3.1.0]hexane
• Authors of publication: Li, Jing; Lowary, Todd L.; McDonald, Robert
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o459 - o460
• a: 6.8522 ± 0.0011 Å
• b: 17.747 ± 0.003 Å
• c: 13.729 ± 0.002 Å
• α: 90°
• β: 99.006 ± 0.002°
• γ: 90°
• Cell volume: 1648.9 ± 0.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0595
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes