Information card for entry 4020159

Structure parameters

• Chemical name: 1-((-Nitromethyl)-4,4a,5,6-tetrahydro-3H-6,8a,7,8-diepoxyisochromene
• Formula: C10 H13 N O5
• Calculated formula: C10 H13 N O5
• Authors of publication: Irishi N. N. Namboothiri; Madhu Ganesh; Shaikh M. Mobin; Miriam Cojocaru
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2005
• Journal volume: 70
• Pages of publication: 2235 - 2243
• a: 8.167 ± 0.0013 Å
• b: 10.762 ± 0.0012 Å
• c: 11.823 ± 0.002 Å
• α: 103.069 ± 0.013°
• β: 95.201 ± 0.018°
• γ: 89.954 ± 0.011°
• Cell volume: 1007.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0694
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No