Crystallography Open Database





Information card for 4020158

4020157 << 4020158 >> 4020159

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Coordinates

4020158.cif

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 Å3
Cell temperature 293 ± 2 K
Ambient diffraction temperature 293 ± 2 K
Number of distinct elements 5
Hermann-Mauguin symmetry space group P -1
Hall symmetry space group -P 1
Residual factor for all reflections 0.0394
Residual factor for observed reflections 0.0351
Weighted residual factors for the observed reflections 0.0857
Weighted residual factors for all reflections included in the refinement 0.0897
Goodness-of-fit parameter for observed reflections 1.046
Diffraction radiation wavelength 0.71073 Å
Diffraction radiation type MoKα
Has coordinates Yes
Has disorder No
Has Fobs No

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