Information card for entry 2217179

Structure parameters

• Chemical name: 2-(Methoxymethoxy)-1-(4-oxobicyclo[3.1.0]hexan-1-yl)ethyl 4-nitrobenzoate
• Formula: C17 H19 N O7
• Calculated formula: C17 H19 N O7
• SMILES: O=C1CC[C@@]2([C@H]1C2)[C@@H](OC(=O)c1ccc(N(=O)=O)cc1)COCOC.O=C1CC[C@]2([C@@H]1C2)[C@H](OC(=O)c1ccc(N(=O)=O)cc1)COCOC
• Title of publication: 2-(Methoxymethoxy)-1-(4-oxobicyclo[3.1.0]hexan-1-yl)ethyl 4-nitrobenzoate
• Authors of publication: Li, Jing; Lowary, Todd L.; Ferguson, Michael J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o329 - o329
• a: 8.3387 ± 0.0005 Å
• b: 10.1389 ± 0.0006 Å
• c: 10.4935 ± 0.0006 Å
• α: 98.5259 ± 0.0008°
• β: 100.497 ± 0.0008°
• γ: 101.156 ± 0.0007°
• Cell volume: 840.22 ± 0.09 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes