Information card for entry 2311285

Structure parameters

• Chemical name: 3-Amino-1-(4-methoxyphenyl)-1<i>H</i>-benzo[<i>f</i>]chromene-2-carbonitrile
• Formula: C21 H16 N2 O2
• Calculated formula: C21 H16 N2 O2
• SMILES: O1C(=C(C(c2c3ccccc3ccc12)c1ccc(OC)cc1)C#N)N
• Title of publication: Crystal structure of 3-amino-1-(4-meth-oxy-phen-yl)-1H-benzo[f]chromene-2-carbo-nitrile.
• Authors of publication: Mohamed, Shaaban K.; Horton, Peter N.; Akkurt, Mehmet; Younes, Sabry H. H.; Albayati, Mustafa R.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2015
• Journal volume: 71
• Journal issue: Pt 7
• Pages of publication: o468 - 9
• a: 20.6017 ± 0.0014 Å
• b: 6.1461 ± 0.0004 Å
• c: 25.9689 ± 0.0016 Å
• α: 90°
• β: 94.332 ± 0.004°
• γ: 90°
• Cell volume: 3278.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No