Information card for entry 2013188

Structure parameters

• Chemical name: 5-Phenyl-9H-1,3-dioxolo[4,5-h][2,3]benzodiazepin-8(7H)-one
• Formula: C16 H12 N2 O3
• Calculated formula: C16 H12 N2 O3
• SMILES: O=C1NN=C(c2c(C1)cc1c(c2)OCO1)c1ccccc1
• Title of publication: 5-Phenyl-9<i>H</i>-1,3-dioxolo[4,5-<i>h</i>][2,3]benzodiazepin-8(7<i>H</i>)-one
• Authors of publication: Bruno, Giuseppe; Nicoló, Francesco; Gitto, Rosaria; Micale, Nicola; Rosace, Giuseppe
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 3
• Pages of publication: o117 - o119
• a: 10.638 ± 0.002 Å
• b: 17.857 ± 0.004 Å
• c: 6.958 ± 0.001 Å
• α: 90°
• β: 91.42 ± 0.03°
• γ: 90°
• Cell volume: 1321.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.071
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.142
• Weighted residual factors for all reflections included in the refinement: 0.151
• Goodness-of-fit parameter for all reflections included in the refinement: 0.942
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes