Information card for entry 2311115

Structure parameters

• Chemical name: 5-(Prop-2-yn-1-yl)-5<i>H</i>-dibenzo[<i>b</i>,<i>f</i>]azepine
• Formula: C17 H13 N
• Calculated formula: C17 H13 N
• SMILES: N1(c2c(C=Cc3c1cccc3)cccc2)CC#C
• Title of publication: 5-(Prop-2-yn-1-yl)-5H-dibenzo[b,f]azepine: ortho-rhom-bic polymorph.
• Authors of publication: Abdoh, M. M. M.; Madan Kumar, S.; Vinay Kumar, K. S.; Manjunath, B. C.; Sadashiva, M. P.; Lokanath, N. K.
• Journal of publication: Acta crystallographica. Section E, Structure reports online
• Year of publication: 2013
• Journal volume: 69
• Journal issue: Pt 1
• Pages of publication: o17
• a: 16.2444 ± 0.0006 Å
• b: 21.17 ± 0.0006 Å
• c: 7.2399 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2489.76 ± 0.13 ų
• Cell temperature: 103 K
• Ambient diffraction temperature: 103 K
• Number of distinct elements: 3
• Space group number: 45
• Hermann-Mauguin space group symbol: I b a 2
• Hall space group symbol: I 2 -2c
• Residual factor for all reflections: 0.0283
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0658
• Weighted residual factors for all reflections included in the refinement: 0.0674
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No