Information card for entry 8101940

Structure parameters

• Chemical name: rel-(2R,3aS)-2-bromomethyl-3,3a,4,5,6,7-hexahydro-2H-indole 1-oxide
• Formula: C9 H14 Br N O
• Calculated formula: C9 H14 Br N O
• SMILES: BrC[C@@H]1N(=O)=C2[C@H](C1)CCCC2.BrC[C@H]1N(=O)=C2[C@@H](C1)CCCC2
• Title of publication: Crystal structure of rel-(2R,3aS)-2-bromomethyl-3,3a,4,5,6,7-hexahydro- 2H-indole 1-oxide, C~9~H~14~BrNO
• Authors of publication: Frey, W.; Gulla, M.; Jäger, V.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2006
• Journal volume: 221
• Journal issue: 1
• Pages of publication: 89 - 90
• a: 6.0786 ± 0.0012 Å
• b: 19.095 ± 0.004 Å
• c: 8.1687 ± 0.0011 Å
• α: 90°
• β: 95.231 ± 0.012°
• γ: 90°
• Cell volume: 944.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0615
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1198
• 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: No