Information card for entry 4020158

Structure parameters

• Chemical name: 3-((-Nitromethyl)-1,6,7,7a-tetrahydro-3a,6-epoxy-2-benzothiophene
• Formula: C9 H11 N O3 S
• Calculated formula: C9 H11 N O3 S
• 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: 5.63 ± 0.0003 Å
• b: 9.508 ± 0.0005 Å
• c: 9.74 ± 0.001 Å
• α: 100.476 ± 0.006°
• β: 99.667 ± 0.006°
• γ: 104.537 ± 0.004°
• Cell volume: 483.63 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No