Information card for entry 2311135

Structure parameters

• Chemical name: 3-Amino-1-phenyl-1<i>H</i>-benzo[<i>f</i>]chromene-2-carbonitrile
• Formula: C20 H14 N2 O
• Calculated formula: C20 H14 N2 O
• SMILES: O1C(=C([C@H](c2c3ccccc3ccc12)c1ccccc1)C#N)N
• Title of publication: 3-Amino-1-phenyl-1H-benzo[f]chromene-2-carbonitrile.
• Authors of publication: Akkurt, Mehmet; Kennedy, Alan R.; Mohamed, Shaaban Kamel; Younes, Sabry H. H.; Miller, Gary J.
• Journal of publication: Acta crystallographica. Section E, Structure reports online
• Year of publication: 2013
• Journal volume: 69
• Journal issue: Pt 3
• Pages of publication: o401
• a: 9.4059 ± 0.0008 Å
• b: 6.5009 ± 0.0005 Å
• c: 12.4919 ± 0.001 Å
• α: 90°
• β: 105.914 ± 0.009°
• γ: 90°
• Cell volume: 734.57 ± 0.11 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No