Information card for entry 2213232

Structure parameters

• Chemical name: Azepinyl 2-bromo-1-methyl-1H-indol-3-yl ketone
• Formula: C16 H19 Br N2 O
• Calculated formula: C16 H19 Br N2 O
• SMILES: Brc1n(c2c(c1C(=O)N1CCCCCC1)cccc2)C
• Title of publication: Azepinyl 2-bromo-1-methyl-1<i>H</i>-indol-3-yl ketone
• Authors of publication: Fraser, Heidi L.; Badenock, Jeanese C.; Gribble, Gordon W.; Jasinski, Jerry P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2480 - o2481
• a: 6.9348 ± 0.0009 Å
• b: 10.703 ± 0.0019 Å
• c: 10.882 ± 0.003 Å
• α: 108.384 ± 0.017°
• β: 97.601 ± 0.016°
• γ: 100.395 ± 0.013°
• Cell volume: 738.2 ± 0.3 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.1989
• Residual factor for significantly intense reflections: 0.0727
• Weighted residual factors for significantly intense reflections: 0.1755
• Weighted residual factors for all reflections included in the refinement: 0.231
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes