Information card for entry 2226558

Structure parameters

• Chemical name: 1-[(<i>E</i>)-4-(5-Bromo-1<i>H</i>-indol-3-yl)-1-methyl-2,5,6,7-tetrahydro- 1<i>H</i>-azepin-2-ylidene]propan-2-one
• Formula: C18 H19 Br N2 O
• Calculated formula: C18 H19 Br N2 O
• SMILES: Brc1cc2c(C3=CC(=C\C(=O)C)/N(CCC3)C)c[nH]c2cc1
• Title of publication: 1-[(<i>E</i>)-4-(5-Bromo-1<i>H</i>-indol-3-yl)-1-methyl-2,5,6,7-tetrahydro-1<i>H</i>-azepin-2-ylidene]propan-2-one
• Authors of publication: Helliwell, Madeleine; Aghazadeh, Masomeh; Baradarani, Mehdi M.; Joule, John A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1532
• a: 14.496 ± 0.002 Å
• b: 6.6677 ± 0.001 Å
• c: 16.372 ± 0.003 Å
• α: 90°
• β: 90.267 ± 0.002°
• γ: 90°
• Cell volume: 1582.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0291
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0677
• Weighted residual factors for all reflections included in the refinement: 0.0688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.251
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes