Information card for entry 2233595

Structure parameters

• Chemical name: 17-(Pyrimidin-2-yl)-8,16-dioxa-17- azatetracyclo[7.7.1.0^2,7^.0^10,15^]heptadeca-2,4,6,10,12,14-hexaene
• Formula: C18 H13 N3 O2
• Calculated formula: C18 H13 N3 O2
• SMILES: O1[C@@H]2N([C@@H](Oc3ccccc23)c2c1cccc2)c1ncccn1.O1[C@H]2N([C@H](Oc3ccccc23)c2c1cccc2)c1ncccn1
• Title of publication: 17-(Pyrimidin-2-yl)-8,16-dioxa-17-azatetracyclo[7.7.1.0^2,7^.0^10,15^]heptadeca-2,4,6,10,12,14-hexaene
• Authors of publication: Aslam, M.; Anis, I.; Afza, N.; Ibrahim, M.; Yousuf, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o440
• a: 30.004 ± 0.004 Å
• b: 6.6083 ± 0.0009 Å
• c: 15.123 ± 0.002 Å
• α: 90°
• β: 99.652 ± 0.004°
• γ: 90°
• Cell volume: 2956.1 ± 0.7 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes