Information card for entry 2233591

Structure parameters

• Chemical name: (2<i>S</i>,5<i>S</i>,6<i>R</i>)-5-(4-Methylphenyl)-3-phenyl-4,8-dioxa-3- azatricyclo[7.4.0.0^2,6^]trideca-1(13),9,11-triene-6-carbonitrile
• Formula: C24 H20 N2 O2
• Calculated formula: C24 H20 N2 O2
• SMILES: c12ccccc1[C@H]1[C@](CO2)(C#N)[C@H](c2ccc(cc2)C)ON1c1ccccc1
• Title of publication: (2<i>S</i>,5<i>S</i>,6<i>R</i>)-5-(4-Methylphenyl)-3-phenyl-4,8-dioxa-3-azatricyclo[7.4.0.0^2,6^]trideca-1(13),9,11-triene-6-carbonitrile
• Authors of publication: Swaminathan, K.; Sethusankar, K.; Srinivasan, J.; Bakthadoss, M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o283 - o284
• a: 8.989 ± 0.0016 Å
• b: 9.8432 ± 0.0019 Å
• c: 22.084 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1954 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1502
• Residual factor for significantly intense reflections: 0.0813
• Weighted residual factors for significantly intense reflections: 0.2081
• Weighted residual factors for all reflections included in the refinement: 0.2521
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes