Information card for entry 2238836

Structure parameters

• Chemical name: 16-Methyl-11-(2-methylphenyl)-14-phenyl-8,12-dioxa-14,15-diazatetracyclo[8.7.0.0^2,7^.0^13,17^]heptadeca-2(7),3,5,13(17),15-pentaene-10-carbonitrile
• Formula: C28 H23 N3 O2
• Calculated formula: C28 H23 N3 O2
• SMILES: c1(ccccc1)n1c2c([C@@H]3[C@]([C@H](c4ccccc4C)O2)(COc2ccccc32)C#N)c(C)n1.c1(ccccc1)n1c2c([C@H]3[C@@]([C@@H](c4ccccc4C)O2)(COc2ccccc32)C#N)c(C)n1
• Title of publication: 16-Methyl-11-(2-methylphenyl)-14-phenyl-8,12-dioxa-14,15-diazatetracyclo[8.7.0.0^2,7^.0^13,17^]heptadeca-2(7),3,5,13(17),15-pentaene-10-carbonitrile
• Authors of publication: Kanchanadevi, Jeevanandam; Anbalagan, Gopalakrishnan; Kannan, Damodharan; Bakthadoss, Manickam; Manivannan, Vadivelu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 12
• Pages of publication: o1746
• a: 9.021 ± 0.005 Å
• b: 9.604 ± 0.005 Å
• c: 15.254 ± 0.005 Å
• α: 72.72 ± 0.005°
• β: 76.997 ± 0.005°
• γ: 63.875 ± 0.005°
• Cell volume: 1126.1 ± 0.9 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.1328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No