Information card for entry 2229806

Structure parameters

• Chemical name: 1-Methyl-3-(naphthalen-1-yl)-3,3a,4,9b-tetrahydro-1<i>H</i>- chromeno[4,3-<i>c</i>]isoxazole-3a-carbonitrile
• Formula: C22 H18 N2 O2
• Calculated formula: C22 H18 N2 O2
• SMILES: c12ccccc1[C@@H]1[C@](CO2)([C@H](c2cccc3c2cccc3)ON1C)C#N.c12ccccc1[C@H]1[C@@](CO2)([C@@H](c2cccc3c2cccc3)ON1C)C#N
• Title of publication: 1-Methyl-3-(naphthalen-1-yl)-3,3a,4,9b-tetrahydro-1<i>H</i>-chromeno[4,3-<i>c</i>]isoxazole-3a-carbonitrile
• Authors of publication: Gangadharan, Rajeswari; SethuSankar, K.; Murugan, Gandhi; Bakthadoss, Manickam
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o942
• a: 10.622 ± 0.006 Å
• b: 12.969 ± 0.007 Å
• c: 12.423 ± 0.007 Å
• α: 90°
• β: 93.64 ± 0.03°
• γ: 90°
• Cell volume: 1707.9 ± 1.6 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: 0.1066
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1384
• Weighted residual factors for all reflections included in the refinement: 0.1757
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes