Information card for entry 2217835

Structure parameters

• Chemical name: 1,3-Di-3-pyridyl-2,3-dihydro-1<i>H</i>-naphth[1,2-<i>e</i>][1,3]oxazine
• Formula: C22 H17 N3 O
• Calculated formula: C22 H17 N3 O
• SMILES: O1c2ccc3ccccc3c2[C@H](N[C@@H]1c1cnccc1)c1cccnc1.O1c2ccc3ccccc3c2[C@@H](N[C@H]1c1cnccc1)c1cccnc1
• Title of publication: 1,3-Di-3-pyridyl-2,3-dihydro-1<i>H</i>-naphth[1,2-<i>e</i>][1,3]oxazine
• Authors of publication: Şen, Betül; Turgut, Zuhal; Pelit, Emel; Aygün, Muhittin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 3
• Pages of publication: o573
• a: 12.172 ± 0.0008 Å
• b: 8.0444 ± 0.0006 Å
• c: 18.7716 ± 0.0015 Å
• α: 90°
• β: 112.615 ± 0.005°
• γ: 90°
• Cell volume: 1696.7 ± 0.2 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: 0.0967
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 0.802
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes